For BMRB entry 25079: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.827 -0.364 RESID 4 (P): HA 4.442 4.442 4.414 0.028 RESID 4 (P): CA 63.352 63.352 63.895 -0.543 RESID 4 (P): CB 31.915 31.915 30.888 1.027 RESID 5 (V): N 119.530 119.530 113.189 6.341 RESID 5 (V): HA 4.065 4.065 4.397 -0.332 RESID 5 (V): CA 62.546 62.546 61.694 0.852 RESID 5 (V): CB 32.452 32.452 32.586 -0.134 RESID 5 (V): H 8.193 8.193 7.417 0.776 RESID 6 (S): N 118.536 118.536 119.102 -0.566 RESID 6 (S): HA 4.474 4.474 4.206 0.268 RESID 6 (S): CA 58.259 58.259 60.927 -2.668 RESID 6 (S): CB 64.180 64.180 63.192 0.988 RESID 6 (S): H 8.246 8.246 7.860 0.386 RESID 7 (L): N 124.072 124.072 119.647 4.425 RESID 7 (L): HA 4.268 4.268 4.263 0.005 RESID 7 (L): CA 55.879 55.879 55.306 0.573 RESID 7 (L): CB 42.888 42.888 42.553 0.335 RESID 7 (L): H 8.428 8.428 7.714 0.714 RESID 8 (L): N 118.780 118.780 119.047 -0.267 RESID 8 (L): HA 4.384 4.384 4.003 0.381 RESID 8 (L): CA 54.808 54.808 54.825 -0.017 RESID 8 (L): CB 42.968 42.968 40.426 2.542 RESID 8 (L): H 7.911 7.911 7.631 0.280 RESID 9 (T): N 114.528 114.528 116.215 -1.687 RESID 9 (T): CA 59.552 59.552 60.981 -1.429 RESID 9 (T): CB 69.588 69.588 69.516 0.072 RESID 9 (T): H 8.030 8.030 8.037 -0.007 RESID 10 (P): HA 4.369 4.369 4.320 0.049 RESID 10 (P): CA 64.206 64.206 65.090 -0.883 RESID 10 (P): CB 31.927 31.927 31.653 0.274 RESID 11 (S): N 113.430 113.430 112.466 0.964 RESID 11 (S): HA 4.293 4.293 4.313 -0.020 RESID 11 (S): CA 59.677 59.677 60.128 -0.451 RESID 11 (S): CB 63.851 63.851 62.699 1.152 RESID 11 (S): H 8.217 8.217 7.895 0.322 RESID 12 (D): N 120.212 120.212 120.813 -0.601 RESID 12 (D): HA 4.626 4.626 4.791 -0.165 RESID 12 (D): CA 54.709 54.709 53.302 1.407 RESID 12 (D): CB 41.453 41.453 42.294 -0.841 RESID 12 (D): H 8.122 8.122 7.722 0.400 RESID 13 (L): N 120.144 120.144 123.293 -3.149 RESID 13 (L): HA 4.336 4.336 4.250 0.086 RESID 13 (L): CA 54.588 54.588 55.633 -1.045 RESID 13 (L): CB 43.298 43.298 41.167 2.131 RESID 13 (L): H 7.719 7.719 7.658 0.061 RESID 14 (D): N 123.659 123.659 125.730 -2.071 RESID 14 (D): CA 53.538 53.538 51.819 1.719 RESID 14 (D): CB 43.171 43.171 42.323 0.848 RESID 14 (D): H 8.289 8.289 8.466 -0.177 RESID 15 (P): HA 4.252 4.252 4.408 -0.156 RESID 15 (P): CA 65.531 65.531 64.717 0.814 RESID 15 (P): CB 32.324 32.324 31.937 0.387 RESID 16 (L): N 120.965 120.965 118.576 2.389 RESID 16 (L): HA 4.175 4.175 4.172 0.003 RESID 16 (L): CA 58.452 58.452 56.664 1.788 RESID 16 (L): CB 41.335 41.335 41.074 0.261 RESID 16 (L): H 8.639 8.639 7.932 0.707 RESID 17 (I): N 118.865 118.865 118.746 0.119 RESID 17 (I): HA 3.706 3.706 3.638 0.068 RESID 17 (I): CA 64.333 64.333 64.584 -0.251 RESID 17 (I): CB 36.708 36.708 37.214 -0.506 RESID 17 (I): H 7.831 7.831 7.663 0.168 RESID 18 (L): N 121.654 121.654 120.949 0.705 RESID 18 (L): HA 4.003 4.003 3.911 0.092 RESID 18 (L): CA 58.669 58.669 58.554 0.115 RESID 18 (L): CB 41.728 41.728 41.589 0.139 RESID 18 (L): H 8.229 8.229 7.900 0.329 RESID 19 (T): N 115.361 115.361 115.816 -0.455 RESID 19 (T): HA 4.252 4.252 3.973 0.279 RESID 19 (T): CA 68.380 68.380 67.506 0.874 RESID 19 (T): CB 67.094 67.094 68.588 -1.494 RESID 19 (T): H 7.951 7.951 7.962 -0.011 RESID 20 (L): N 119.190 119.190 121.016 -1.826 RESID 20 (L): HA 3.962 3.962 4.122 -0.160 RESID 20 (L): CA 58.313 58.313 57.432 0.881 RESID 20 (L): CB 41.808 41.808 41.818 -0.010 RESID 20 (L): H 8.334 8.334 7.515 0.819 RESID 21 (S): N 114.597 114.597 115.559 -0.962 RESID 21 (S): HA 4.027 4.027 4.214 -0.187 RESID 21 (S): CA 63.605 63.605 61.621 1.984 RESID 21 (S): CB 63.022 63.022 63.129 -0.107 RESID 21 (S): H 8.195 8.195 8.420 -0.225 RESID 22 (L): N 120.987 120.987 123.207 -2.220 RESID 22 (L): HA 3.996 3.996 3.971 0.025 RESID 22 (L): CA 58.134 58.134 58.317 -0.183 RESID 22 (L): CB 41.602 41.602 42.046 -0.444 RESID 22 (L): H 7.881 7.881 8.190 -0.309 RESID 23 (I): N 118.022 118.022 115.890 2.132 RESID 23 (I): HA 3.480 3.480 3.734 -0.254 RESID 23 (I): CA 65.768 65.768 64.623 1.145 RESID 23 (I): CB 37.263 37.263 37.389 -0.126 RESID 23 (I): H 7.987 7.987 7.612 0.375 RESID 24 (L): N 118.701 118.701 121.860 -3.159 RESID 24 (L): HA 3.925 3.925 4.111 -0.186 RESID 24 (L): CA 58.586 58.586 57.898 0.688 RESID 24 (L): CB 41.621 41.621 40.763 0.858 RESID 24 (L): H 8.174 8.174 7.543 0.631 RESID 25 (V): N 117.708 117.708 119.163 -1.455 RESID 25 (V): HA 4.427 4.427 3.731 0.696 RESID 25 (V): CA 67.708 67.708 66.056 1.652 RESID 25 (V): CB 31.539 31.539 31.023 0.516 RESID 25 (V): H 8.118 8.118 8.445 -0.327 RESID 26 (V): N 118.872 118.872 120.671 -1.799 RESID 26 (V): HA 3.373 3.373 3.562 -0.189 RESID 26 (V): CA 67.852 67.852 67.202 0.650 RESID 26 (V): CB 30.970 30.970 31.688 -0.718 RESID 26 (V): H 8.140 8.140 7.828 0.312 RESID 27 (I): N 118.715 118.715 117.224 1.491 RESID 27 (I): HA 3.527 3.527 3.724 -0.197 RESID 27 (I): CA 65.922 65.922 64.771 1.151 RESID 27 (I): CB 37.327 37.327 37.401 -0.074 RESID 27 (I): H 8.336 8.336 7.600 0.736 RESID 28 (L): N 119.343 119.343 121.918 -2.575 RESID 28 (L): HA 3.981 3.981 3.964 0.017 RESID 28 (L): CA 58.626 58.626 58.131 0.495 RESID 28 (L): CB 41.415 41.415 40.596 0.819 RESID 28 (L): H 8.494 8.494 7.730 0.764 RESID 29 (V): N 121.451 121.451 118.530 2.921 RESID 29 (V): HA 3.464 3.464 3.670 -0.206 RESID 29 (V): CA 67.682 67.682 66.741 0.941 RESID 29 (V): CB 31.172 31.172 31.209 -0.037 RESID 29 (V): H 8.696 8.696 7.914 0.782 RESID 30 (L): N 119.811 119.811 120.024 -0.213 RESID 30 (L): HA 3.901 3.901 3.907 -0.006 RESID 30 (L): CA 58.783 58.783 57.881 0.902 RESID 30 (L): CB 41.515 41.515 41.690 -0.175 RESID 30 (L): H 8.534 8.534 7.696 0.838 RESID 31 (L): N 117.365 117.365 119.214 -1.849 RESID 31 (L): HA 3.946 3.946 4.030 -0.084 RESID 31 (L): CA 58.443 58.443 58.143 0.300 RESID 31 (L): CB 41.802 41.802 40.761 1.040 RESID 31 (L): H 8.770 8.770 8.284 0.486 RESID 32 (T): N 116.494 116.494 113.314 3.180 RESID 32 (T): HA 4.311 4.311 3.909 0.402 RESID 32 (T): CA 68.534 68.534 66.581 1.954 RESID 32 (T): CB 67.727 67.727 68.716 -0.989 RESID 32 (T): H 8.016 8.016 7.716 0.300 RESID 33 (V): N 120.644 120.644 122.755 -2.111 RESID 33 (V): HA 3.499 3.499 3.614 -0.115 RESID 33 (V): CA 67.605 67.605 66.482 1.123 RESID 33 (V): CB 31.468 31.468 31.598 -0.130 RESID 33 (V): H 8.430 8.430 7.851 0.579 RESID 34 (L): N 118.815 118.815 120.260 -1.445 RESID 34 (L): HA 3.994 3.994 3.971 0.023 RESID 34 (L): CA 58.433 58.433 58.080 0.353 RESID 34 (L): CB 41.543 41.543 41.108 0.435 RESID 34 (L): H 8.424 8.424 7.553 0.871 RESID 35 (A): N 122.308 122.308 122.265 0.043 RESID 35 (A): HA 3.993 3.993 4.057 -0.064 RESID 35 (A): CA 55.704 55.704 55.295 0.409 RESID 35 (A): CB 18.446 18.446 18.134 0.312 RESID 35 (A): H 8.646 8.646 7.994 0.652 RESID 36 (L): N 118.240 118.240 120.283 -2.043 RESID 36 (L): HA 4.058 4.058 3.953 0.105 RESID 36 (L): CA 58.078 58.078 57.718 0.360 RESID 36 (L): CB 42.030 42.030 42.074 -0.044 RESID 36 (L): H 8.442 8.442 8.243 0.199 RESID 37 (L): N 117.383 117.383 119.222 -1.839 RESID 37 (L): HA 4.088 4.088 3.880 0.208 RESID 37 (L): CA 57.666 57.666 58.378 -0.712 RESID 37 (L): CB 42.103 42.103 41.665 0.438 RESID 37 (L): H 8.499 8.499 8.164 0.335 RESID 38 (S): N 113.837 113.837 114.816 -0.979 RESID 38 (S): HA 4.235 4.235 4.001 0.234 RESID 38 (S): CA 61.318 61.318 62.181 -0.863 RESID 38 (S): CB 63.438 63.438 63.042 0.396 RESID 38 (S): H 8.155 8.155 8.206 -0.051 RESID 39 (H): N 119.819 119.819 121.545 -1.726 RESID 39 (H): HA 4.777 4.777 4.250 0.527 RESID 39 (H): CA 57.311 57.311 60.679 -3.368 RESID 39 (H): CB 30.793 30.793 29.616 1.177 RESID 39 (H): H 8.017 8.017 8.144 -0.127 RESID 40 (R): N 119.165 119.165 119.231 -0.066 RESID 40 (R): CA 58.769 58.769 59.377 -0.608 RESID 40 (R): H 7.785 7.785 8.100 -0.315 RESID 41 (R): N 119.761 119.761 119.857 -0.096 RESID 41 (R): HA 4.116 4.116 4.033 0.083 RESID 41 (R): CA 58.911 58.911 59.008 -0.097 RESID 41 (R): CB 29.575 29.575 29.720 -0.145 RESID 41 (R): H 8.358 8.358 8.231 0.127 RESID 42 (A): N 121.554 121.554 121.776 -0.222 RESID 42 (A): HA 4.204 4.204 4.019 0.185 RESID 42 (A): CA 54.191 54.191 55.159 -0.968 RESID 42 (A): CB 18.529 18.529 18.328 0.201 RESID 42 (A): H 8.098 8.098 8.190 -0.092 RESID 43 (L): N 117.383 117.383 119.385 -2.002 RESID 43 (L): HA 4.061 4.061 3.862 0.199 RESID 43 (L): CA 57.311 57.311 57.992 -0.681 RESID 43 (L): CB 42.485 42.485 41.914 0.571 RESID 43 (L): H 7.986 7.986 7.840 0.146 RESID 44 (K): N 118.908 118.908 118.459 0.449 RESID 44 (K): HA 4.043 4.043 3.926 0.117 RESID 44 (K): CA 59.902 59.902 59.767 0.135 RESID 44 (K): CB 32.630 32.630 32.219 0.411 RESID 44 (K): H 8.258 8.258 8.281 -0.023 RESID 45 (Q): N 115.858 115.858 118.992 -3.134 RESID 45 (Q): HA 4.122 4.122 4.363 -0.241 RESID 45 (Q): CA 57.393 57.393 58.381 -0.988 RESID 45 (Q): CB 28.647 28.647 29.003 -0.356 RESID 45 (Q): H 7.764 7.764 7.762 0.002 RESID 46 (K): N 117.155 117.155 117.654 -0.499 RESID 46 (K): HA 4.177 4.177 4.130 0.047 RESID 46 (K): CA 57.133 57.133 58.980 -1.847 RESID 46 (K): CB 33.007 33.007 32.926 0.081 RESID 46 (K): H 7.620 7.620 8.065 -0.445 RESID 47 (I): N 116.662 116.662 116.520 0.142 RESID 47 (I): HA 3.747 3.747 4.241 -0.494 RESID 47 (I): CA 62.689 62.689 62.256 0.433 RESID 47 (I): CB 38.674 38.674 41.829 -3.155 RESID 47 (I): H 7.570 7.570 7.645 -0.075 RESID 48 (W): N 118.880 118.880 122.406 -3.526 RESID 48 (W): HA 4.996 4.996 5.042 -0.046 RESID 48 (W): CA 55.593 55.593 54.756 0.837 RESID 48 (W): CB 28.793 28.793 31.527 -2.734 RESID 48 (W): H 8.001 8.001 8.327 -0.326 N HA C CA CB H RESID 4 (P): ----- 0.028 ----- -0.543 1.027 ----- RESID 5 (V): 6.341 -0.332 ----- 0.852 -0.134 0.776 RESID 6 (S): -0.566 0.268 ----- -2.668 0.988 0.386 RESID 7 (L): 4.425 0.005 ----- 0.573 0.335 0.714 RESID 8 (L): -0.267 0.381 ----- -0.017 2.542 0.280 RESID 9 (T): -1.687 ----- ----- -1.429 0.072 -0.007 RESID 10 (P): ----- 0.049 ----- -0.883 0.274 ----- RESID 11 (S): 0.964 -0.020 ----- -0.451 1.152 0.322 RESID 12 (D): -0.601 -0.165 ----- 1.407 -0.841 0.400 RESID 13 (L): -3.149 0.086 ----- -1.045 2.131 0.061 RESID 14 (D): -2.071 ----- ----- 1.719 0.848 -0.177 RESID 15 (P): ----- -0.156 ----- 0.814 0.387 ----- RESID 16 (L): 2.389 0.003 ----- 1.788 0.261 0.707 RESID 17 (I): 0.119 0.068 ----- -0.251 -0.506 0.168 RESID 18 (L): 0.705 0.092 ----- 0.115 0.139 0.329 RESID 19 (T): -0.455 0.279 ----- 0.874 -1.494 -0.011 RESID 20 (L): -1.826 -0.160 ----- 0.881 -0.010 0.819 RESID 21 (S): -0.962 -0.187 ----- 1.984 -0.107 -0.225 RESID 22 (L): -2.220 0.025 ----- -0.183 -0.444 -0.309 RESID 23 (I): 2.132 -0.254 ----- 1.145 -0.126 0.375 RESID 24 (L): -3.159 -0.186 ----- 0.688 0.858 0.631 RESID 25 (V): -1.455 0.696 ----- 1.652 0.516 -0.327 RESID 26 (V): -1.799 -0.189 ----- 0.650 -0.718 0.312 RESID 27 (I): 1.491 -0.197 ----- 1.151 -0.074 0.736 RESID 28 (L): -2.575 0.017 ----- 0.495 0.819 0.764 RESID 29 (V): 2.921 -0.206 ----- 0.941 -0.037 0.782 RESID 30 (L): -0.213 -0.006 ----- 0.902 -0.175 0.838 RESID 31 (L): -1.849 -0.084 ----- 0.300 1.040 0.486 RESID 32 (T): 3.180 0.402 ----- 1.954 -0.989 0.300 RESID 33 (V): -2.111 -0.115 ----- 1.123 -0.130 0.579 RESID 34 (L): -1.445 0.023 ----- 0.353 0.435 0.871 RESID 35 (A): 0.043 -0.064 ----- 0.409 0.312 0.652 RESID 36 (L): -2.043 0.105 ----- 0.360 -0.044 0.199 RESID 37 (L): -1.839 0.208 ----- -0.712 0.438 0.335 RESID 38 (S): -0.979 0.234 ----- -0.863 0.396 -0.051 RESID 39 (H): -1.726 0.527 ----- -3.368 1.177 -0.127 RESID 40 (R): -0.066 ----- ----- -0.608 ----- -0.315 RESID 41 (R): -0.096 0.083 ----- -0.097 -0.145 0.127 RESID 42 (A): -0.222 0.185 ----- -0.968 0.201 -0.092 RESID 43 (L): -2.002 0.199 ----- -0.681 0.571 0.146 RESID 44 (K): 0.449 0.117 ----- 0.135 0.411 -0.023 RESID 45 (Q): -3.134 -0.241 ----- -0.988 -0.356 0.002 RESID 46 (K): -0.499 0.047 ----- -1.847 0.081 -0.445 RESID 47 (I): 0.142 -0.494 ----- 0.433 -3.155 -0.075 RESID 48 (W): -3.526 -0.046 ----- 0.837 -2.734 -0.326 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 42 Average Difference: 0.458 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 42 Average Difference: -0.024 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 45 Average Difference: -0.154 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 45 Average Difference: -0.107 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 42 Average Difference: -0.252 +/- 0.385 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.971 -0.508 RESID 4 (P): HA 4.442 4.442 4.376 0.066 RESID 4 (P): CA 63.352 63.352 63.170 0.182 RESID 4 (P): CB 31.915 31.915 31.827 0.088 RESID 5 (V): N 119.530 119.530 120.410 -0.880 RESID 5 (V): HA 4.065 4.065 4.286 -0.221 RESID 5 (V): CA 62.546 62.546 61.673 0.873 RESID 5 (V): CB 32.452 32.452 30.743 1.709 RESID 5 (V): H 8.193 8.193 7.942 0.251 RESID 6 (S): N 118.536 118.536 117.294 1.242 RESID 6 (S): HA 4.474 4.474 4.104 0.370 RESID 6 (S): CA 58.259 58.259 59.169 -0.910 RESID 6 (S): CB 64.180 64.180 62.692 1.488 RESID 6 (S): H 8.246 8.246 8.682 -0.436 RESID 7 (L): N 124.072 124.072 120.154 3.918 RESID 7 (L): HA 4.268 4.268 4.141 0.127 RESID 7 (L): CA 55.879 55.879 56.821 -0.942 RESID 7 (L): CB 42.888 42.888 42.290 0.598 RESID 7 (L): H 8.428 8.428 8.069 0.359 RESID 8 (L): N 118.780 118.780 117.479 1.301 RESID 8 (L): HA 4.384 4.384 4.789 -0.405 RESID 8 (L): CA 54.808 54.808 53.826 0.982 RESID 8 (L): CB 42.968 42.968 43.054 -0.086 RESID 8 (L): H 7.911 7.911 7.614 0.297 RESID 9 (T): N 114.528 114.528 111.459 3.069 RESID 9 (T): CA 59.552 59.552 58.288 1.264 RESID 9 (T): CB 69.588 69.588 70.813 -1.225 RESID 9 (T): H 8.030 8.030 8.070 -0.040 RESID 10 (P): HA 4.369 4.369 4.362 0.007 RESID 10 (P): CA 64.206 64.206 64.736 -0.530 RESID 10 (P): CB 31.927 31.927 31.912 0.015 RESID 11 (S): N 113.430 113.430 114.417 -0.987 RESID 11 (S): HA 4.293 4.293 4.260 0.033 RESID 11 (S): CA 59.677 59.677 60.398 -0.721 RESID 11 (S): CB 63.851 63.851 62.877 0.974 RESID 11 (S): H 8.217 8.217 8.022 0.195 RESID 12 (D): N 120.212 120.212 120.777 -0.565 RESID 12 (D): HA 4.626 4.626 4.849 -0.223 RESID 12 (D): CA 54.709 54.709 53.260 1.449 RESID 12 (D): CB 41.453 41.453 41.813 -0.360 RESID 12 (D): H 8.122 8.122 7.590 0.532 RESID 13 (L): N 120.144 120.144 123.096 -2.952 RESID 13 (L): HA 4.336 4.336 4.235 0.101 RESID 13 (L): CA 54.588 54.588 55.944 -1.356 RESID 13 (L): CB 43.298 43.298 41.387 1.911 RESID 13 (L): H 7.719 7.719 7.819 -0.100 RESID 14 (D): N 123.659 123.659 126.136 -2.477 RESID 14 (D): CA 53.538 53.538 51.597 1.941 RESID 14 (D): CB 43.171 43.171 42.028 1.143 RESID 14 (D): H 8.289 8.289 8.647 -0.358 RESID 15 (P): HA 4.252 4.252 4.315 -0.063 RESID 15 (P): CA 65.531 65.531 64.813 0.718 RESID 15 (P): CB 32.324 32.324 31.852 0.472 RESID 16 (L): N 120.965 120.965 116.667 4.298 RESID 16 (L): HA 4.175 4.175 4.118 0.057 RESID 16 (L): CA 58.452 58.452 56.997 1.455 RESID 16 (L): CB 41.335 41.335 41.565 -0.230 RESID 16 (L): H 8.639 8.639 7.914 0.725 RESID 17 (I): N 118.865 118.865 118.370 0.495 RESID 17 (I): HA 3.706 3.706 3.611 0.095 RESID 17 (I): CA 64.333 64.333 64.599 -0.266 RESID 17 (I): CB 36.708 36.708 37.027 -0.319 RESID 17 (I): H 7.831 7.831 8.241 -0.410 RESID 18 (L): N 121.654 121.654 120.896 0.758 RESID 18 (L): HA 4.003 4.003 3.919 0.084 RESID 18 (L): CA 58.669 58.669 58.574 0.095 RESID 18 (L): CB 41.728 41.728 41.678 0.050 RESID 18 (L): H 8.229 8.229 7.878 0.351 RESID 19 (T): N 115.361 115.361 115.718 -0.357 RESID 19 (T): HA 4.252 4.252 3.994 0.258 RESID 19 (T): CA 68.380 68.380 67.128 1.252 RESID 19 (T): CB 67.094 67.094 68.402 -1.308 RESID 19 (T): H 7.951 7.951 8.435 -0.484 RESID 20 (L): N 119.190 119.190 121.918 -2.728 RESID 20 (L): HA 3.962 3.962 4.208 -0.246 RESID 20 (L): CA 58.313 58.313 57.411 0.902 RESID 20 (L): CB 41.808 41.808 41.781 0.027 RESID 20 (L): H 8.334 8.334 7.518 0.816 RESID 21 (S): N 114.597 114.597 115.627 -1.030 RESID 21 (S): HA 4.027 4.027 4.170 -0.143 RESID 21 (S): CA 63.605 63.605 62.008 1.597 RESID 21 (S): CB 63.022 63.022 63.309 -0.287 RESID 21 (S): H 8.195 8.195 8.572 -0.377 RESID 22 (L): N 120.987 120.987 123.469 -2.482 RESID 22 (L): HA 3.996 3.996 4.005 -0.009 RESID 22 (L): CA 58.134 58.134 58.128 0.006 RESID 22 (L): CB 41.602 41.602 42.114 -0.512 RESID 22 (L): H 7.881 7.881 8.119 -0.238 RESID 23 (I): N 118.022 118.022 116.287 1.735 RESID 23 (I): HA 3.480 3.480 3.688 -0.208 RESID 23 (I): CA 65.768 65.768 64.454 1.314 RESID 23 (I): CB 37.263 37.263 37.432 -0.169 RESID 23 (I): H 7.987 7.987 7.540 0.447 RESID 24 (L): N 118.701 118.701 121.895 -3.194 RESID 24 (L): HA 3.925 3.925 4.141 -0.215 RESID 24 (L): CA 58.586 58.586 58.143 0.443 RESID 24 (L): CB 41.621 41.621 41.447 0.173 RESID 24 (L): H 8.174 8.174 7.684 0.490 RESID 25 (V): N 117.708 117.708 119.620 -1.912 RESID 25 (V): HA 4.427 4.427 3.664 0.763 RESID 25 (V): CA 67.708 67.708 66.805 0.903 RESID 25 (V): CB 31.539 31.539 31.370 0.169 RESID 25 (V): H 8.118 8.118 8.343 -0.225 RESID 26 (V): N 118.872 118.872 120.344 -1.472 RESID 26 (V): HA 3.373 3.373 3.564 -0.191 RESID 26 (V): CA 67.852 67.852 67.099 0.753 RESID 26 (V): CB 30.970 30.970 31.639 -0.669 RESID 26 (V): H 8.140 8.140 7.822 0.318 RESID 27 (I): N 118.715 118.715 117.353 1.362 RESID 27 (I): HA 3.527 3.527 3.697 -0.170 RESID 27 (I): CA 65.922 65.922 64.743 1.179 RESID 27 (I): CB 37.327 37.327 37.316 0.011 RESID 27 (I): H 8.336 8.336 7.598 0.738 RESID 28 (L): N 119.343 119.343 121.782 -2.439 RESID 28 (L): HA 3.981 3.981 3.960 0.021 RESID 28 (L): CA 58.626 58.626 58.096 0.529 RESID 28 (L): CB 41.415 41.415 40.785 0.630 RESID 28 (L): H 8.494 8.494 7.830 0.664 RESID 29 (V): N 121.451 121.451 118.251 3.200 RESID 29 (V): HA 3.464 3.464 3.614 -0.150 RESID 29 (V): CA 67.682 67.682 66.715 0.967 RESID 29 (V): CB 31.172 31.172 31.769 -0.597 RESID 29 (V): H 8.696 8.696 7.776 0.920 RESID 30 (L): N 119.811 119.811 120.616 -0.805 RESID 30 (L): HA 3.901 3.901 3.977 -0.076 RESID 30 (L): CA 58.783 58.783 57.759 1.024 RESID 30 (L): CB 41.515 41.515 41.939 -0.424 RESID 30 (L): H 8.534 8.534 7.730 0.804 RESID 31 (L): N 117.365 117.365 119.674 -2.309 RESID 31 (L): HA 3.946 3.946 4.026 -0.080 RESID 31 (L): CA 58.443 58.443 58.032 0.411 RESID 31 (L): CB 41.802 41.802 41.359 0.443 RESID 31 (L): H 8.770 8.770 8.177 0.593 RESID 32 (T): N 116.494 116.494 113.843 2.651 RESID 32 (T): HA 4.311 4.311 3.885 0.426 RESID 32 (T): CA 68.534 68.534 66.347 2.186 RESID 32 (T): CB 67.727 67.727 68.493 -0.766 RESID 32 (T): H 8.016 8.016 7.763 0.253 RESID 33 (V): N 120.644 120.644 122.068 -1.424 RESID 33 (V): HA 3.499 3.499 3.648 -0.149 RESID 33 (V): CA 67.605 67.605 67.165 0.440 RESID 33 (V): CB 31.468 31.468 31.227 0.241 RESID 33 (V): H 8.430 8.430 7.804 0.626 RESID 34 (L): N 118.815 118.815 120.368 -1.553 RESID 34 (L): HA 3.994 3.994 3.863 0.131 RESID 34 (L): CA 58.433 58.433 58.327 0.106 RESID 34 (L): CB 41.543 41.543 41.468 0.075 RESID 34 (L): H 8.424 8.424 7.673 0.751 RESID 35 (A): N 122.308 122.308 122.084 0.224 RESID 35 (A): HA 3.993 3.993 3.957 0.036 RESID 35 (A): CA 55.704 55.704 55.211 0.493 RESID 35 (A): CB 18.446 18.446 18.032 0.414 RESID 35 (A): H 8.646 8.646 7.995 0.651 RESID 36 (L): N 118.240 118.240 119.938 -1.698 RESID 36 (L): HA 4.058 4.058 3.921 0.137 RESID 36 (L): CA 58.078 58.078 57.917 0.161 RESID 36 (L): CB 42.030 42.030 42.125 -0.095 RESID 36 (L): H 8.442 8.442 8.274 0.168 RESID 37 (L): N 117.383 117.383 119.184 -1.801 RESID 37 (L): HA 4.088 4.088 3.946 0.142 RESID 37 (L): CA 57.666 57.666 58.264 -0.598 RESID 37 (L): CB 42.103 42.103 41.251 0.853 RESID 37 (L): H 8.499 8.499 8.519 -0.020 RESID 38 (S): N 113.837 113.837 115.498 -1.661 RESID 38 (S): HA 4.235 4.235 4.105 0.130 RESID 38 (S): CA 61.318 61.318 61.938 -0.619 RESID 38 (S): CB 63.438 63.438 62.984 0.453 RESID 38 (S): H 8.155 8.155 8.508 -0.353 RESID 39 (H): N 119.819 119.819 122.386 -2.567 RESID 39 (H): HA 4.777 4.777 4.329 0.448 RESID 39 (H): CA 57.311 57.311 59.628 -2.317 RESID 39 (H): CB 30.793 30.793 29.861 0.932 RESID 39 (H): H 8.017 8.017 8.223 -0.206 RESID 40 (R): N 119.165 119.165 119.379 -0.214 RESID 40 (R): CA 58.769 58.769 59.813 -1.044 RESID 40 (R): H 7.785 7.785 8.318 -0.533 RESID 41 (R): N 119.761 119.761 119.731 0.030 RESID 41 (R): HA 4.116 4.116 4.091 0.025 RESID 41 (R): CA 58.911 58.911 59.130 -0.219 RESID 41 (R): CB 29.575 29.575 30.046 -0.471 RESID 41 (R): H 8.358 8.358 8.094 0.264 RESID 42 (A): N 121.554 121.554 122.355 -0.801 RESID 42 (A): HA 4.204 4.204 4.018 0.186 RESID 42 (A): CA 54.191 54.191 55.016 -0.825 RESID 42 (A): CB 18.529 18.529 18.360 0.169 RESID 42 (A): H 8.098 8.098 8.194 -0.096 RESID 43 (L): N 117.383 117.383 118.598 -1.215 RESID 43 (L): HA 4.061 4.061 3.871 0.190 RESID 43 (L): CA 57.311 57.311 57.720 -0.409 RESID 43 (L): CB 42.485 42.485 41.952 0.533 RESID 43 (L): H 7.986 7.986 7.957 0.029 RESID 44 (K): N 118.908 118.908 118.252 0.656 RESID 44 (K): HA 4.043 4.043 3.996 0.047 RESID 44 (K): CA 59.902 59.902 59.707 0.195 RESID 44 (K): CB 32.630 32.630 32.154 0.476 RESID 44 (K): H 8.258 8.258 7.951 0.307 RESID 45 (Q): N 115.858 115.858 119.456 -3.598 RESID 45 (Q): HA 4.122 4.122 4.141 -0.019 RESID 45 (Q): CA 57.393 57.393 58.272 -0.879 RESID 45 (Q): CB 28.647 28.647 28.904 -0.257 RESID 45 (Q): H 7.764 7.764 7.805 -0.041 RESID 46 (K): N 117.155 117.155 117.571 -0.416 RESID 46 (K): HA 4.177 4.177 4.141 0.036 RESID 46 (K): CA 57.133 57.133 58.726 -1.593 RESID 46 (K): CB 33.007 33.007 32.888 0.119 RESID 46 (K): H 7.620 7.620 7.734 -0.114 RESID 47 (I): N 116.662 116.662 116.964 -0.302 RESID 47 (I): HA 3.747 3.747 4.199 -0.452 RESID 47 (I): CA 62.689 62.689 61.947 0.742 RESID 47 (I): CB 38.674 38.674 41.555 -2.881 RESID 47 (I): H 7.570 7.570 7.637 -0.067 RESID 48 (W): N 118.880 118.880 122.566 -3.686 RESID 48 (W): HA 4.996 4.996 5.073 -0.077 RESID 48 (W): CA 55.593 55.593 54.055 1.538 RESID 48 (W): CB 28.793 28.793 29.760 -0.967 RESID 48 (W): H 8.001 8.001 7.983 0.018 N HA C CA CB H RESID 4 (P): ----- 0.066 ----- 0.182 0.088 ----- RESID 5 (V): -0.880 -0.221 ----- 0.873 1.709 0.251 RESID 6 (S): 1.242 0.370 ----- -0.910 1.488 -0.436 RESID 7 (L): 3.918 0.127 ----- -0.942 0.598 0.359 RESID 8 (L): 1.301 -0.405 ----- 0.982 -0.086 0.297 RESID 9 (T): 3.069 ----- ----- 1.264 -1.225 -0.040 RESID 10 (P): ----- 0.007 ----- -0.530 0.015 ----- RESID 11 (S): -0.987 0.033 ----- -0.721 0.974 0.195 RESID 12 (D): -0.565 -0.223 ----- 1.449 -0.360 0.532 RESID 13 (L): -2.952 0.101 ----- -1.356 1.911 -0.100 RESID 14 (D): -2.477 ----- ----- 1.941 1.143 -0.358 RESID 15 (P): ----- -0.063 ----- 0.718 0.472 ----- RESID 16 (L): 4.298 0.057 ----- 1.455 -0.230 0.725 RESID 17 (I): 0.495 0.095 ----- -0.266 -0.319 -0.410 RESID 18 (L): 0.758 0.084 ----- 0.095 0.050 0.351 RESID 19 (T): -0.357 0.258 ----- 1.252 -1.308 -0.484 RESID 20 (L): -2.728 -0.246 ----- 0.902 0.027 0.816 RESID 21 (S): -1.030 -0.143 ----- 1.597 -0.287 -0.377 RESID 22 (L): -2.482 -0.009 ----- 0.006 -0.512 -0.238 RESID 23 (I): 1.735 -0.208 ----- 1.314 -0.169 0.447 RESID 24 (L): -3.194 -0.215 ----- 0.443 0.173 0.490 RESID 25 (V): -1.912 0.763 ----- 0.903 0.169 -0.225 RESID 26 (V): -1.472 -0.191 ----- 0.753 -0.669 0.318 RESID 27 (I): 1.362 -0.170 ----- 1.179 0.011 0.738 RESID 28 (L): -2.439 0.021 ----- 0.529 0.630 0.664 RESID 29 (V): 3.200 -0.150 ----- 0.967 -0.597 0.920 RESID 30 (L): -0.805 -0.076 ----- 1.024 -0.424 0.804 RESID 31 (L): -2.309 -0.080 ----- 0.411 0.443 0.593 RESID 32 (T): 2.651 0.426 ----- 2.186 -0.766 0.253 RESID 33 (V): -1.424 -0.149 ----- 0.440 0.241 0.626 RESID 34 (L): -1.553 0.131 ----- 0.106 0.075 0.751 RESID 35 (A): 0.224 0.036 ----- 0.493 0.414 0.651 RESID 36 (L): -1.698 0.137 ----- 0.161 -0.095 0.168 RESID 37 (L): -1.801 0.142 ----- -0.598 0.853 -0.020 RESID 38 (S): -1.661 0.130 ----- -0.619 0.453 -0.353 RESID 39 (H): -2.567 0.448 ----- -2.317 0.932 -0.206 RESID 40 (R): -0.214 ----- ----- -1.044 ----- -0.533 RESID 41 (R): 0.030 0.025 ----- -0.219 -0.471 0.264 RESID 42 (A): -0.801 0.186 ----- -0.825 0.169 -0.096 RESID 43 (L): -1.215 0.190 ----- -0.409 0.533 0.029 RESID 44 (K): 0.656 0.047 ----- 0.195 0.476 0.307 RESID 45 (Q): -3.598 -0.019 ----- -0.879 -0.257 -0.041 RESID 46 (K): -0.416 0.036 ----- -1.593 0.119 -0.114 RESID 47 (I): -0.302 -0.452 ----- 0.742 -2.881 -0.067 RESID 48 (W): -3.686 -0.077 ----- 1.538 -0.967 0.018 DATA CS_STAT_INFO N RMS: 2.061 ppm Count: 42 Average Difference: 0.538 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 42 Average Difference: -0.019 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 45 Average Difference: -0.286 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 45 Average Difference: -0.045 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 42 Average Difference: -0.178 +/- 0.415 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.602 -0.139 RESID 4 (P): HA 4.442 4.442 4.366 0.076 RESID 4 (P): CA 63.352 63.352 63.418 -0.066 RESID 4 (P): CB 31.915 31.915 30.597 1.318 RESID 5 (V): N 119.530 119.530 120.913 -1.383 RESID 5 (V): HA 4.065 4.065 3.595 0.470 RESID 5 (V): CA 62.546 62.546 66.476 -3.930 RESID 5 (V): CB 32.452 32.452 31.340 1.112 RESID 5 (V): H 8.193 8.193 8.312 -0.119 RESID 6 (S): N 118.536 118.536 113.399 5.137 RESID 6 (S): HA 4.474 4.474 4.167 0.307 RESID 6 (S): CA 58.259 58.259 60.706 -2.447 RESID 6 (S): CB 64.180 64.180 63.010 1.170 RESID 6 (S): H 8.246 8.246 8.486 -0.240 RESID 7 (L): N 124.072 124.072 120.438 3.634 RESID 7 (L): HA 4.268 4.268 4.327 -0.059 RESID 7 (L): CA 55.879 55.879 56.851 -0.972 RESID 7 (L): CB 42.888 42.888 42.683 0.205 RESID 7 (L): H 8.428 8.428 7.162 1.266 RESID 8 (L): N 118.780 118.780 118.184 0.596 RESID 8 (L): HA 4.384 4.384 4.353 0.031 RESID 8 (L): CA 54.808 54.808 55.677 -0.869 RESID 8 (L): CB 42.968 42.968 42.766 0.202 RESID 8 (L): H 7.911 7.911 8.259 -0.348 RESID 9 (T): N 114.528 114.528 109.693 4.835 RESID 9 (T): CA 59.552 59.552 59.315 0.237 RESID 9 (T): CB 69.588 69.588 69.136 0.452 RESID 9 (T): H 8.030 8.030 7.920 0.110 RESID 10 (P): HA 4.369 4.369 4.365 0.004 RESID 10 (P): CA 64.206 64.206 64.725 -0.519 RESID 10 (P): CB 31.927 31.927 31.760 0.167 RESID 11 (S): N 113.430 113.430 111.402 2.028 RESID 11 (S): HA 4.293 4.293 4.270 0.023 RESID 11 (S): CA 59.677 59.677 60.065 -0.388 RESID 11 (S): CB 63.851 63.851 62.854 0.997 RESID 11 (S): H 8.217 8.217 8.375 -0.158 RESID 12 (D): N 120.212 120.212 119.732 0.480 RESID 12 (D): HA 4.626 4.626 4.815 -0.189 RESID 12 (D): CA 54.709 54.709 53.441 1.268 RESID 12 (D): CB 41.453 41.453 42.577 -1.123 RESID 12 (D): H 8.122 8.122 7.805 0.317 RESID 13 (L): N 120.144 120.144 123.552 -3.408 RESID 13 (L): HA 4.336 4.336 4.239 0.097 RESID 13 (L): CA 54.588 54.588 55.572 -0.984 RESID 13 (L): CB 43.298 43.298 41.332 1.966 RESID 13 (L): H 7.719 7.719 7.866 -0.147 RESID 14 (D): N 123.659 123.659 126.746 -3.087 RESID 14 (D): CA 53.538 53.538 51.379 2.159 RESID 14 (D): CB 43.171 43.171 41.550 1.621 RESID 14 (D): H 8.289 8.289 8.490 -0.201 RESID 15 (P): HA 4.252 4.252 4.267 -0.015 RESID 15 (P): CA 65.531 65.531 64.720 0.811 RESID 15 (P): CB 32.324 32.324 31.914 0.410 RESID 16 (L): N 120.965 120.965 117.880 3.085 RESID 16 (L): HA 4.175 4.175 4.105 0.070 RESID 16 (L): CA 58.452 58.452 57.050 1.402 RESID 16 (L): CB 41.335 41.335 41.245 0.090 RESID 16 (L): H 8.639 8.639 7.924 0.715 RESID 17 (I): N 118.865 118.865 121.196 -2.331 RESID 17 (I): HA 3.706 3.706 3.700 0.006 RESID 17 (I): CA 64.333 64.333 63.670 0.663 RESID 17 (I): CB 36.708 36.708 37.042 -0.334 RESID 17 (I): H 7.831 7.831 8.229 -0.398 RESID 18 (L): N 121.654 121.654 120.516 1.138 RESID 18 (L): HA 4.003 4.003 3.884 0.119 RESID 18 (L): CA 58.669 58.669 58.422 0.247 RESID 18 (L): CB 41.728 41.728 41.583 0.145 RESID 18 (L): H 8.229 8.229 7.716 0.513 RESID 19 (T): N 115.361 115.361 115.291 0.070 RESID 19 (T): HA 4.252 4.252 3.981 0.271 RESID 19 (T): CA 68.380 68.380 66.745 1.635 RESID 19 (T): CB 67.094 67.094 68.341 -1.248 RESID 19 (T): H 7.951 7.951 8.174 -0.223 RESID 20 (L): N 119.190 119.190 121.453 -2.263 RESID 20 (L): HA 3.962 3.962 4.112 -0.150 RESID 20 (L): CA 58.313 58.313 57.494 0.819 RESID 20 (L): CB 41.808 41.808 41.800 0.008 RESID 20 (L): H 8.334 8.334 7.773 0.561 RESID 21 (S): N 114.597 114.597 115.635 -1.038 RESID 21 (S): HA 4.027 4.027 4.160 -0.133 RESID 21 (S): CA 63.605 63.605 61.428 2.177 RESID 21 (S): CB 63.022 63.022 62.732 0.290 RESID 21 (S): H 8.195 8.195 8.540 -0.345 RESID 22 (L): N 120.987 120.987 121.742 -0.755 RESID 22 (L): HA 3.996 3.996 4.016 -0.020 RESID 22 (L): CA 58.134 58.134 58.541 -0.407 RESID 22 (L): CB 41.602 41.602 41.058 0.544 RESID 22 (L): H 7.881 7.881 8.194 -0.313 RESID 23 (I): N 118.022 118.022 116.595 1.427 RESID 23 (I): HA 3.480 3.480 3.763 -0.283 RESID 23 (I): CA 65.768 65.768 64.463 1.305 RESID 23 (I): CB 37.263 37.263 37.473 -0.210 RESID 23 (I): H 7.987 7.987 7.194 0.793 RESID 24 (L): N 118.701 118.701 121.518 -2.817 RESID 24 (L): HA 3.925 3.925 3.933 -0.008 RESID 24 (L): CA 58.586 58.586 58.166 0.419 RESID 24 (L): CB 41.621 41.621 40.717 0.904 RESID 24 (L): H 8.174 8.174 8.440 -0.266 RESID 25 (V): N 117.708 117.708 118.270 -0.562 RESID 25 (V): HA 4.427 4.427 3.489 0.938 RESID 25 (V): CA 67.708 67.708 67.015 0.693 RESID 25 (V): CB 31.539 31.539 31.683 -0.145 RESID 25 (V): H 8.118 8.118 8.661 -0.543 RESID 26 (V): N 118.872 118.872 120.294 -1.422 RESID 26 (V): HA 3.373 3.373 3.573 -0.200 RESID 26 (V): CA 67.852 67.852 66.984 0.868 RESID 26 (V): CB 30.970 30.970 31.293 -0.323 RESID 26 (V): H 8.140 8.140 7.347 0.793 RESID 27 (I): N 118.715 118.715 119.499 -0.784 RESID 27 (I): HA 3.527 3.527 3.669 -0.142 RESID 27 (I): CA 65.922 65.922 65.505 0.417 RESID 27 (I): CB 37.327 37.327 37.645 -0.318 RESID 27 (I): H 8.336 8.336 7.917 0.419 RESID 28 (L): N 119.343 119.343 120.952 -1.609 RESID 28 (L): HA 3.981 3.981 3.937 0.044 RESID 28 (L): CA 58.626 58.626 58.380 0.246 RESID 28 (L): CB 41.415 41.415 40.781 0.634 RESID 28 (L): H 8.494 8.494 8.177 0.317 RESID 29 (V): N 121.451 121.451 118.025 3.426 RESID 29 (V): HA 3.464 3.464 3.685 -0.221 RESID 29 (V): CA 67.682 67.682 66.637 1.045 RESID 29 (V): CB 31.172 31.172 31.179 -0.007 RESID 29 (V): H 8.696 8.696 8.390 0.306 RESID 30 (L): N 119.811 119.811 120.707 -0.896 RESID 30 (L): HA 3.901 3.901 4.001 -0.100 RESID 30 (L): CA 58.783 58.783 57.830 0.953 RESID 30 (L): CB 41.515 41.515 41.800 -0.285 RESID 30 (L): H 8.534 8.534 8.022 0.512 RESID 31 (L): N 117.365 117.365 119.891 -2.526 RESID 31 (L): HA 3.946 3.946 4.038 -0.092 RESID 31 (L): CA 58.443 58.443 58.119 0.324 RESID 31 (L): CB 41.802 41.802 41.299 0.503 RESID 31 (L): H 8.770 8.770 8.521 0.249 RESID 32 (T): N 116.494 116.494 113.617 2.877 RESID 32 (T): HA 4.311 4.311 3.851 0.460 RESID 32 (T): CA 68.534 68.534 66.457 2.077 RESID 32 (T): CB 67.727 67.727 68.585 -0.858 RESID 32 (T): H 8.016 8.016 7.745 0.271 RESID 33 (V): N 120.644 120.644 122.021 -1.377 RESID 33 (V): HA 3.499 3.499 3.719 -0.220 RESID 33 (V): CA 67.605 67.605 66.911 0.694 RESID 33 (V): CB 31.468 31.468 30.962 0.506 RESID 33 (V): H 8.430 8.430 7.726 0.704 RESID 34 (L): N 118.815 118.815 120.796 -1.981 RESID 34 (L): HA 3.994 3.994 3.977 0.017 RESID 34 (L): CA 58.433 58.433 58.038 0.395 RESID 34 (L): CB 41.543 41.543 40.984 0.559 RESID 34 (L): H 8.424 8.424 7.525 0.899 RESID 35 (A): N 122.308 122.308 123.182 -0.874 RESID 35 (A): HA 3.993 3.993 4.140 -0.147 RESID 35 (A): CA 55.704 55.704 54.964 0.740 RESID 35 (A): CB 18.446 18.446 18.532 -0.086 RESID 35 (A): H 8.646 8.646 8.145 0.501 RESID 36 (L): N 118.240 118.240 120.364 -2.124 RESID 36 (L): HA 4.058 4.058 4.079 -0.021 RESID 36 (L): CA 58.078 58.078 57.833 0.245 RESID 36 (L): CB 42.030 42.030 40.974 1.056 RESID 36 (L): H 8.442 8.442 8.395 0.047 RESID 37 (L): N 117.383 117.383 119.870 -2.487 RESID 37 (L): HA 4.088 4.088 3.902 0.186 RESID 37 (L): CA 57.666 57.666 58.767 -1.101 RESID 37 (L): CB 42.103 42.103 41.325 0.778 RESID 37 (L): H 8.499 8.499 8.671 -0.172 RESID 38 (S): N 113.837 113.837 114.831 -0.994 RESID 38 (S): HA 4.235 4.235 4.125 0.110 RESID 38 (S): CA 61.318 61.318 61.800 -0.482 RESID 38 (S): CB 63.438 63.438 62.406 1.032 RESID 38 (S): H 8.155 8.155 8.373 -0.218 RESID 39 (H): N 119.819 119.819 123.224 -3.405 RESID 39 (H): HA 4.777 4.777 4.400 0.377 RESID 39 (H): CA 57.311 57.311 59.996 -2.685 RESID 39 (H): CB 30.793 30.793 30.199 0.594 RESID 39 (H): H 8.017 8.017 8.264 -0.247 RESID 40 (R): N 119.165 119.165 119.221 -0.056 RESID 40 (R): CA 58.769 58.769 58.730 0.039 RESID 40 (R): H 7.785 7.785 8.600 -0.815 RESID 41 (R): N 119.761 119.761 119.898 -0.137 RESID 41 (R): HA 4.116 4.116 4.092 0.024 RESID 41 (R): CA 58.911 58.911 59.330 -0.419 RESID 41 (R): CB 29.575 29.575 30.058 -0.483 RESID 41 (R): H 8.358 8.358 7.885 0.473 RESID 42 (A): N 121.554 121.554 122.324 -0.770 RESID 42 (A): HA 4.204 4.204 4.012 0.192 RESID 42 (A): CA 54.191 54.191 55.015 -0.824 RESID 42 (A): CB 18.529 18.529 17.934 0.595 RESID 42 (A): H 8.098 8.098 7.759 0.339 RESID 43 (L): N 117.383 117.383 118.941 -1.558 RESID 43 (L): HA 4.061 4.061 3.885 0.176 RESID 43 (L): CA 57.311 57.311 57.892 -0.581 RESID 43 (L): CB 42.485 42.485 41.948 0.537 RESID 43 (L): H 7.986 7.986 7.791 0.195 RESID 44 (K): N 118.908 118.908 118.322 0.586 RESID 44 (K): HA 4.043 4.043 3.922 0.121 RESID 44 (K): CA 59.902 59.902 59.904 -0.002 RESID 44 (K): CB 32.630 32.630 32.183 0.447 RESID 44 (K): H 8.258 8.258 7.773 0.485 RESID 45 (Q): N 115.858 115.858 119.818 -3.960 RESID 45 (Q): HA 4.122 4.122 4.403 -0.281 RESID 45 (Q): CA 57.393 57.393 58.312 -0.918 RESID 45 (Q): CB 28.647 28.647 28.855 -0.208 RESID 45 (Q): H 7.764 7.764 7.922 -0.158 RESID 46 (K): N 117.155 117.155 117.717 -0.562 RESID 46 (K): HA 4.177 4.177 4.125 0.052 RESID 46 (K): CA 57.133 57.133 58.791 -1.658 RESID 46 (K): CB 33.007 33.007 32.946 0.061 RESID 46 (K): H 7.620 7.620 8.029 -0.409 RESID 47 (I): N 116.662 116.662 116.736 -0.074 RESID 47 (I): HA 3.747 3.747 4.234 -0.487 RESID 47 (I): CA 62.689 62.689 62.252 0.437 RESID 47 (I): CB 38.674 38.674 41.719 -3.045 RESID 47 (I): H 7.570 7.570 7.486 0.084 RESID 48 (W): N 118.880 118.880 122.568 -3.688 RESID 48 (W): HA 4.996 4.996 5.084 -0.088 RESID 48 (W): CA 55.593 55.593 54.691 0.901 RESID 48 (W): CB 28.793 28.793 31.161 -2.368 RESID 48 (W): H 8.001 8.001 8.449 -0.448 N HA C CA CB H RESID 4 (P): ----- 0.076 ----- -0.066 1.318 ----- RESID 5 (V): -1.383 0.470 ----- -3.930 1.112 -0.119 RESID 6 (S): 5.137 0.307 ----- -2.447 1.170 -0.240 RESID 7 (L): 3.634 -0.059 ----- -0.972 0.205 1.266 RESID 8 (L): 0.596 0.031 ----- -0.869 0.202 -0.348 RESID 9 (T): 4.835 ----- ----- 0.237 0.452 0.110 RESID 10 (P): ----- 0.004 ----- -0.519 0.167 ----- RESID 11 (S): 2.028 0.023 ----- -0.388 0.997 -0.158 RESID 12 (D): 0.480 -0.189 ----- 1.268 -1.123 0.317 RESID 13 (L): -3.408 0.097 ----- -0.984 1.966 -0.147 RESID 14 (D): -3.087 ----- ----- 2.159 1.621 -0.201 RESID 15 (P): ----- -0.015 ----- 0.811 0.410 ----- RESID 16 (L): 3.085 0.070 ----- 1.402 0.090 0.715 RESID 17 (I): -2.331 0.006 ----- 0.663 -0.334 -0.398 RESID 18 (L): 1.138 0.119 ----- 0.247 0.145 0.513 RESID 19 (T): 0.070 0.271 ----- 1.635 -1.248 -0.223 RESID 20 (L): -2.263 -0.150 ----- 0.819 0.008 0.561 RESID 21 (S): -1.038 -0.133 ----- 2.177 0.290 -0.345 RESID 22 (L): -0.755 -0.020 ----- -0.407 0.544 -0.313 RESID 23 (I): 1.427 -0.283 ----- 1.305 -0.210 0.793 RESID 24 (L): -2.817 -0.008 ----- 0.419 0.904 -0.266 RESID 25 (V): -0.562 0.938 ----- 0.693 -0.145 -0.543 RESID 26 (V): -1.422 -0.200 ----- 0.868 -0.323 0.793 RESID 27 (I): -0.784 -0.142 ----- 0.417 -0.318 0.419 RESID 28 (L): -1.609 0.044 ----- 0.246 0.634 0.317 RESID 29 (V): 3.426 -0.221 ----- 1.045 -0.007 0.306 RESID 30 (L): -0.896 -0.100 ----- 0.953 -0.285 0.512 RESID 31 (L): -2.526 -0.092 ----- 0.324 0.503 0.249 RESID 32 (T): 2.877 0.460 ----- 2.077 -0.858 0.271 RESID 33 (V): -1.377 -0.220 ----- 0.694 0.506 0.704 RESID 34 (L): -1.981 0.017 ----- 0.395 0.559 0.899 RESID 35 (A): -0.874 -0.147 ----- 0.740 -0.086 0.501 RESID 36 (L): -2.124 -0.021 ----- 0.245 1.056 0.047 RESID 37 (L): -2.487 0.186 ----- -1.101 0.778 -0.172 RESID 38 (S): -0.994 0.110 ----- -0.482 1.032 -0.218 RESID 39 (H): -3.405 0.377 ----- -2.685 0.594 -0.247 RESID 40 (R): -0.056 ----- ----- 0.039 ----- -0.815 RESID 41 (R): -0.137 0.024 ----- -0.419 -0.483 0.473 RESID 42 (A): -0.770 0.192 ----- -0.824 0.595 0.339 RESID 43 (L): -1.558 0.176 ----- -0.581 0.537 0.195 RESID 44 (K): 0.586 0.121 ----- -0.002 0.447 0.485 RESID 45 (Q): -3.960 -0.281 ----- -0.918 -0.208 -0.158 RESID 46 (K): -0.562 0.052 ----- -1.658 0.061 -0.409 RESID 47 (I): -0.074 -0.487 ----- 0.437 -3.045 0.084 RESID 48 (W): -3.688 -0.088 ----- 0.901 -2.368 -0.448 DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 42 Average Difference: 0.467 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 42 Average Difference: -0.031 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 45 Average Difference: -0.088 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 45 Average Difference: -0.172 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 42 Average Difference: -0.121 +/- 0.459 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.446 0.018 RESID 4 (P): HA 4.442 4.442 4.394 0.048 RESID 4 (P): CA 63.352 63.352 63.023 0.329 RESID 4 (P): CB 31.915 31.915 32.245 -0.330 RESID 5 (V): N 119.530 119.530 121.901 -2.371 RESID 5 (V): HA 4.065 4.065 4.347 -0.282 RESID 5 (V): CA 62.546 62.546 62.136 0.410 RESID 5 (V): CB 32.452 32.452 33.926 -1.474 RESID 5 (V): H 8.193 8.193 8.258 -0.065 RESID 6 (S): N 118.536 118.536 122.649 -4.113 RESID 6 (S): HA 4.474 4.474 4.235 0.239 RESID 6 (S): CA 58.259 58.259 60.402 -2.143 RESID 6 (S): CB 64.180 64.180 63.180 1.000 RESID 6 (S): H 8.246 8.246 8.889 -0.643 RESID 7 (L): N 124.072 124.072 122.704 1.368 RESID 7 (L): HA 4.268 4.268 4.186 0.082 RESID 7 (L): CA 55.879 55.879 56.711 -0.831 RESID 7 (L): CB 42.888 42.888 42.224 0.664 RESID 7 (L): H 8.428 8.428 7.661 0.767 RESID 8 (L): N 118.780 118.780 119.800 -1.020 RESID 8 (L): HA 4.384 4.384 4.296 0.088 RESID 8 (L): CA 54.808 54.808 55.731 -0.923 RESID 8 (L): CB 42.968 42.968 42.540 0.428 RESID 8 (L): H 7.911 7.911 7.383 0.528 RESID 9 (T): N 114.528 114.528 117.937 -3.409 RESID 9 (T): CA 59.552 59.552 59.565 -0.013 RESID 9 (T): CB 69.588 69.588 69.289 0.299 RESID 9 (T): H 8.030 8.030 8.130 -0.100 RESID 10 (P): HA 4.369 4.369 4.324 0.045 RESID 10 (P): CA 64.206 64.206 64.601 -0.395 RESID 10 (P): CB 31.927 31.927 31.751 0.176 RESID 11 (S): N 113.430 113.430 112.218 1.212 RESID 11 (S): HA 4.293 4.293 4.285 0.008 RESID 11 (S): CA 59.677 59.677 59.793 -0.116 RESID 11 (S): CB 63.851 63.851 62.712 1.139 RESID 11 (S): H 8.217 8.217 8.326 -0.109 RESID 12 (D): N 120.212 120.212 120.264 -0.052 RESID 12 (D): HA 4.626 4.626 4.831 -0.205 RESID 12 (D): CA 54.709 54.709 53.576 1.133 RESID 12 (D): CB 41.453 41.453 42.113 -0.660 RESID 12 (D): H 8.122 8.122 7.707 0.415 RESID 13 (L): N 120.144 120.144 123.013 -2.869 RESID 13 (L): HA 4.336 4.336 4.259 0.077 RESID 13 (L): CA 54.588 54.588 55.679 -1.091 RESID 13 (L): CB 43.298 43.298 41.250 2.048 RESID 13 (L): H 7.719 7.719 7.738 -0.019 RESID 14 (D): N 123.659 123.659 125.363 -1.704 RESID 14 (D): CA 53.538 53.538 51.703 1.835 RESID 14 (D): CB 43.171 43.171 43.019 0.152 RESID 14 (D): H 8.289 8.289 8.421 -0.132 RESID 15 (P): HA 4.252 4.252 4.349 -0.097 RESID 15 (P): CA 65.531 65.531 65.066 0.466 RESID 15 (P): CB 32.324 32.324 32.058 0.266 RESID 16 (L): N 120.965 120.965 119.521 1.444 RESID 16 (L): HA 4.175 4.175 4.103 0.072 RESID 16 (L): CA 58.452 58.452 57.624 0.828 RESID 16 (L): CB 41.335 41.335 41.663 -0.328 RESID 16 (L): H 8.639 8.639 7.784 0.855 RESID 17 (I): N 118.865 118.865 119.075 -0.210 RESID 17 (I): HA 3.706 3.706 3.720 -0.014 RESID 17 (I): CA 64.333 64.333 64.796 -0.463 RESID 17 (I): CB 36.708 36.708 37.652 -0.944 RESID 17 (I): H 7.831 7.831 7.725 0.106 RESID 18 (L): N 121.654 121.654 120.910 0.744 RESID 18 (L): HA 4.003 4.003 3.906 0.097 RESID 18 (L): CA 58.669 58.669 58.783 -0.114 RESID 18 (L): CB 41.728 41.728 41.629 0.099 RESID 18 (L): H 8.229 8.229 7.845 0.384 RESID 19 (T): N 115.361 115.361 115.700 -0.339 RESID 19 (T): HA 4.252 4.252 4.008 0.244 RESID 19 (T): CA 68.380 68.380 67.373 1.007 RESID 19 (T): CB 67.094 67.094 68.425 -1.331 RESID 19 (T): H 7.951 7.951 7.652 0.299 RESID 20 (L): N 119.190 119.190 120.939 -1.749 RESID 20 (L): HA 3.962 3.962 4.195 -0.233 RESID 20 (L): CA 58.313 58.313 57.579 0.734 RESID 20 (L): CB 41.808 41.808 41.690 0.118 RESID 20 (L): H 8.334 8.334 7.485 0.849 RESID 21 (S): N 114.597 114.597 116.212 -1.615 RESID 21 (S): HA 4.027 4.027 4.230 -0.203 RESID 21 (S): CA 63.605 63.605 61.813 1.792 RESID 21 (S): CB 63.022 63.022 63.135 -0.113 RESID 21 (S): H 8.195 8.195 8.412 -0.217 RESID 22 (L): N 120.987 120.987 123.158 -2.171 RESID 22 (L): HA 3.996 3.996 4.047 -0.051 RESID 22 (L): CA 58.134 58.134 58.120 0.014 RESID 22 (L): CB 41.602 41.602 41.342 0.260 RESID 22 (L): H 7.881 7.881 8.302 -0.421 RESID 23 (I): N 118.022 118.022 115.775 2.247 RESID 23 (I): HA 3.480 3.480 3.718 -0.238 RESID 23 (I): CA 65.768 65.768 64.613 1.155 RESID 23 (I): CB 37.263 37.263 37.392 -0.129 RESID 23 (I): H 7.987 7.987 7.566 0.421 RESID 24 (L): N 118.701 118.701 122.163 -3.462 RESID 24 (L): HA 3.925 3.925 4.107 -0.182 RESID 24 (L): CA 58.586 58.586 58.157 0.429 RESID 24 (L): CB 41.621 41.621 41.434 0.187 RESID 24 (L): H 8.174 8.174 7.613 0.561 RESID 25 (V): N 117.708 117.708 119.421 -1.713 RESID 25 (V): HA 4.427 4.427 3.697 0.730 RESID 25 (V): CA 67.708 67.708 66.361 1.347 RESID 25 (V): CB 31.539 31.539 30.872 0.667 RESID 25 (V): H 8.118 8.118 8.564 -0.446 RESID 26 (V): N 118.872 118.872 120.540 -1.668 RESID 26 (V): HA 3.373 3.373 3.686 -0.313 RESID 26 (V): CA 67.852 67.852 66.936 0.916 RESID 26 (V): CB 30.970 30.970 31.466 -0.496 RESID 26 (V): H 8.140 8.140 7.721 0.419 RESID 27 (I): N 118.715 118.715 119.998 -1.283 RESID 27 (I): HA 3.527 3.527 3.803 -0.276 RESID 27 (I): CA 65.922 65.922 64.199 1.723 RESID 27 (I): CB 37.327 37.327 37.616 -0.289 RESID 27 (I): H 8.336 8.336 7.527 0.809 RESID 28 (L): N 119.343 119.343 121.891 -2.548 RESID 28 (L): HA 3.981 3.981 3.980 0.001 RESID 28 (L): CA 58.626 58.626 58.394 0.232 RESID 28 (L): CB 41.415 41.415 40.610 0.805 RESID 28 (L): H 8.494 8.494 7.758 0.736 RESID 29 (V): N 121.451 121.451 118.535 2.916 RESID 29 (V): HA 3.464 3.464 3.675 -0.211 RESID 29 (V): CA 67.682 67.682 66.865 0.817 RESID 29 (V): CB 31.172 31.172 31.284 -0.112 RESID 29 (V): H 8.696 8.696 7.715 0.981 RESID 30 (L): N 119.811 119.811 119.915 -0.104 RESID 30 (L): HA 3.901 3.901 3.886 0.015 RESID 30 (L): CA 58.783 58.783 57.537 1.246 RESID 30 (L): CB 41.515 41.515 41.662 -0.147 RESID 30 (L): H 8.534 8.534 7.452 1.082 RESID 31 (L): N 117.365 117.365 119.837 -2.472 RESID 31 (L): HA 3.946 3.946 4.036 -0.090 RESID 31 (L): CA 58.443 58.443 58.296 0.147 RESID 31 (L): CB 41.802 41.802 40.751 1.051 RESID 31 (L): H 8.770 8.770 8.197 0.573 RESID 32 (T): N 116.494 116.494 113.989 2.505 RESID 32 (T): HA 4.311 4.311 3.974 0.337 RESID 32 (T): CA 68.534 68.534 66.172 2.362 RESID 32 (T): CB 67.727 67.727 68.322 -0.595 RESID 32 (T): H 8.016 8.016 7.793 0.223 RESID 33 (V): N 120.644 120.644 122.842 -2.198 RESID 33 (V): HA 3.499 3.499 3.735 -0.236 RESID 33 (V): CA 67.605 67.605 66.526 1.079 RESID 33 (V): CB 31.468 31.468 31.001 0.467 RESID 33 (V): H 8.430 8.430 7.768 0.662 RESID 34 (L): N 118.815 118.815 120.763 -1.948 RESID 34 (L): HA 3.994 3.994 3.935 0.059 RESID 34 (L): CA 58.433 58.433 58.331 0.102 RESID 34 (L): CB 41.543 41.543 40.995 0.548 RESID 34 (L): H 8.424 8.424 7.692 0.732 RESID 35 (A): N 122.308 122.308 122.209 0.099 RESID 35 (A): HA 3.993 3.993 4.001 -0.008 RESID 35 (A): CA 55.704 55.704 55.306 0.398 RESID 35 (A): CB 18.446 18.446 18.249 0.197 RESID 35 (A): H 8.646 8.646 7.777 0.869 RESID 36 (L): N 118.240 118.240 120.372 -2.132 RESID 36 (L): HA 4.058 4.058 4.038 0.020 RESID 36 (L): CA 58.078 58.078 58.671 -0.593 RESID 36 (L): CB 42.030 42.030 41.987 0.043 RESID 36 (L): H 8.442 8.442 8.301 0.141 RESID 37 (L): N 117.383 117.383 119.251 -1.868 RESID 37 (L): HA 4.088 4.088 3.888 0.200 RESID 37 (L): CA 57.666 57.666 58.335 -0.669 RESID 37 (L): CB 42.103 42.103 41.651 0.452 RESID 37 (L): H 8.499 8.499 8.410 0.089 RESID 38 (S): N 113.837 113.837 115.230 -1.393 RESID 38 (S): HA 4.235 4.235 4.005 0.230 RESID 38 (S): CA 61.318 61.318 62.212 -0.894 RESID 38 (S): CB 63.438 63.438 62.968 0.470 RESID 38 (S): H 8.155 8.155 8.333 -0.178 RESID 39 (H): N 119.819 119.819 121.540 -1.721 RESID 39 (H): HA 4.777 4.777 4.304 0.473 RESID 39 (H): CA 57.311 57.311 60.087 -2.776 RESID 39 (H): CB 30.793 30.793 30.052 0.741 RESID 39 (H): H 8.017 8.017 8.421 -0.404 RESID 40 (R): N 119.165 119.165 119.591 -0.426 RESID 40 (R): CA 58.769 58.769 59.856 -1.087 RESID 40 (R): H 7.785 7.785 8.517 -0.732 RESID 41 (R): N 119.761 119.761 119.644 0.117 RESID 41 (R): HA 4.116 4.116 4.050 0.066 RESID 41 (R): CA 58.911 58.911 59.254 -0.343 RESID 41 (R): CB 29.575 29.575 30.059 -0.484 RESID 41 (R): H 8.358 8.358 8.060 0.298 RESID 42 (A): N 121.554 121.554 121.851 -0.297 RESID 42 (A): HA 4.204 4.204 4.038 0.166 RESID 42 (A): CA 54.191 54.191 54.943 -0.752 RESID 42 (A): CB 18.529 18.529 18.146 0.383 RESID 42 (A): H 8.098 8.098 7.840 0.258 RESID 43 (L): N 117.383 117.383 119.670 -2.287 RESID 43 (L): HA 4.061 4.061 4.065 -0.004 RESID 43 (L): CA 57.311 57.311 57.989 -0.678 RESID 43 (L): CB 42.485 42.485 41.879 0.606 RESID 43 (L): H 7.986 7.986 7.992 -0.006 RESID 44 (K): N 118.908 118.908 118.856 0.052 RESID 44 (K): HA 4.043 4.043 3.893 0.150 RESID 44 (K): CA 59.902 59.902 59.460 0.442 RESID 44 (K): CB 32.630 32.630 32.204 0.426 RESID 44 (K): H 8.258 8.258 8.064 0.194 RESID 45 (Q): N 115.858 115.858 118.859 -3.001 RESID 45 (Q): HA 4.122 4.122 4.300 -0.178 RESID 45 (Q): CA 57.393 57.393 58.575 -1.182 RESID 45 (Q): CB 28.647 28.647 29.171 -0.524 RESID 45 (Q): H 7.764 7.764 7.760 0.004 RESID 46 (K): N 117.155 117.155 117.918 -0.763 RESID 46 (K): HA 4.177 4.177 4.161 0.016 RESID 46 (K): CA 57.133 57.133 58.259 -1.126 RESID 46 (K): CB 33.007 33.007 31.957 1.050 RESID 46 (K): H 7.620 7.620 7.792 -0.172 RESID 47 (I): N 116.662 116.662 117.515 -0.853 RESID 47 (I): HA 3.747 3.747 4.231 -0.484 RESID 47 (I): CA 62.689 62.689 62.895 -0.206 RESID 47 (I): CB 38.674 38.674 40.220 -1.546 RESID 47 (I): H 7.570 7.570 8.068 -0.498 RESID 48 (W): N 118.880 118.880 120.975 -2.095 RESID 48 (W): HA 4.996 4.996 5.044 -0.048 RESID 48 (W): CA 55.593 55.593 54.581 1.012 RESID 48 (W): CB 28.793 28.793 32.138 -3.345 RESID 48 (W): H 8.001 8.001 8.014 -0.013 N HA C CA CB H RESID 4 (P): ----- 0.048 ----- 0.329 -0.330 ----- RESID 5 (V): -2.371 -0.282 ----- 0.410 -1.474 -0.065 RESID 6 (S): -4.113 0.239 ----- -2.143 1.000 -0.643 RESID 7 (L): 1.368 0.082 ----- -0.831 0.664 0.767 RESID 8 (L): -1.020 0.088 ----- -0.923 0.428 0.528 RESID 9 (T): -3.409 ----- ----- -0.013 0.299 -0.100 RESID 10 (P): ----- 0.045 ----- -0.395 0.176 ----- RESID 11 (S): 1.212 0.008 ----- -0.116 1.139 -0.109 RESID 12 (D): -0.052 -0.205 ----- 1.133 -0.660 0.415 RESID 13 (L): -2.869 0.077 ----- -1.091 2.048 -0.019 RESID 14 (D): -1.704 ----- ----- 1.835 0.152 -0.132 RESID 15 (P): ----- -0.097 ----- 0.466 0.266 ----- RESID 16 (L): 1.444 0.072 ----- 0.828 -0.328 0.855 RESID 17 (I): -0.210 -0.014 ----- -0.463 -0.944 0.106 RESID 18 (L): 0.744 0.097 ----- -0.114 0.099 0.384 RESID 19 (T): -0.339 0.244 ----- 1.007 -1.331 0.299 RESID 20 (L): -1.749 -0.233 ----- 0.734 0.118 0.849 RESID 21 (S): -1.615 -0.203 ----- 1.792 -0.113 -0.217 RESID 22 (L): -2.171 -0.051 ----- 0.014 0.260 -0.421 RESID 23 (I): 2.247 -0.238 ----- 1.155 -0.129 0.421 RESID 24 (L): -3.462 -0.182 ----- 0.429 0.187 0.561 RESID 25 (V): -1.713 0.730 ----- 1.347 0.667 -0.446 RESID 26 (V): -1.668 -0.313 ----- 0.916 -0.496 0.419 RESID 27 (I): -1.283 -0.276 ----- 1.723 -0.289 0.809 RESID 28 (L): -2.548 0.001 ----- 0.232 0.805 0.736 RESID 29 (V): 2.916 -0.211 ----- 0.817 -0.112 0.981 RESID 30 (L): -0.104 0.015 ----- 1.246 -0.147 1.082 RESID 31 (L): -2.472 -0.090 ----- 0.147 1.051 0.573 RESID 32 (T): 2.505 0.337 ----- 2.362 -0.595 0.223 RESID 33 (V): -2.198 -0.236 ----- 1.079 0.467 0.662 RESID 34 (L): -1.948 0.059 ----- 0.102 0.548 0.732 RESID 35 (A): 0.099 -0.008 ----- 0.398 0.197 0.869 RESID 36 (L): -2.132 0.020 ----- -0.593 0.043 0.141 RESID 37 (L): -1.868 0.200 ----- -0.669 0.452 0.089 RESID 38 (S): -1.393 0.230 ----- -0.894 0.470 -0.178 RESID 39 (H): -1.721 0.473 ----- -2.776 0.741 -0.404 RESID 40 (R): -0.426 ----- ----- -1.087 ----- -0.732 RESID 41 (R): 0.117 0.066 ----- -0.343 -0.484 0.298 RESID 42 (A): -0.297 0.166 ----- -0.752 0.383 0.258 RESID 43 (L): -2.287 -0.004 ----- -0.678 0.606 -0.006 RESID 44 (K): 0.052 0.150 ----- 0.442 0.426 0.194 RESID 45 (Q): -3.001 -0.178 ----- -1.182 -0.524 0.004 RESID 46 (K): -0.763 0.016 ----- -1.126 1.050 -0.172 RESID 47 (I): -0.853 -0.484 ----- -0.206 -1.546 -0.498 RESID 48 (W): -2.095 -0.048 ----- 1.012 -3.345 -0.013 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 42 Average Difference: 1.027 +/- 1.654 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 42 Average Difference: -0.003 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 45 Average Difference: -0.124 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 45 Average Difference: -0.043 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 42 Average Difference: -0.217 +/- 0.468 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.630 -0.167 RESID 4 (P): HA 4.442 4.442 4.385 0.057 RESID 4 (P): CA 63.352 63.352 62.591 0.761 RESID 4 (P): CB 31.915 31.915 32.171 -0.256 RESID 5 (V): N 119.530 119.530 124.761 -5.231 RESID 5 (V): HA 4.065 4.065 3.811 0.254 RESID 5 (V): CA 62.546 62.546 64.376 -1.830 RESID 5 (V): CB 32.452 32.452 31.636 0.816 RESID 5 (V): H 8.193 8.193 8.573 -0.380 RESID 6 (S): N 118.536 118.536 112.591 5.945 RESID 6 (S): HA 4.474 4.474 4.345 0.129 RESID 6 (S): CA 58.259 58.259 58.850 -0.591 RESID 6 (S): CB 64.180 64.180 63.559 0.621 RESID 6 (S): H 8.246 8.246 7.912 0.334 RESID 7 (L): N 124.072 124.072 123.083 0.989 RESID 7 (L): HA 4.268 4.268 4.442 -0.174 RESID 7 (L): CA 55.879 55.879 54.595 1.284 RESID 7 (L): CB 42.888 42.888 43.487 -0.599 RESID 7 (L): H 8.428 8.428 7.574 0.854 RESID 8 (L): N 118.780 118.780 120.698 -1.918 RESID 8 (L): HA 4.384 4.384 4.882 -0.498 RESID 8 (L): CA 54.808 54.808 54.453 0.355 RESID 8 (L): CB 42.968 42.968 43.774 -0.806 RESID 8 (L): H 7.911 7.911 8.305 -0.394 RESID 9 (T): N 114.528 114.528 112.145 2.383 RESID 9 (T): CA 59.552 59.552 59.600 -0.048 RESID 9 (T): CB 69.588 69.588 68.811 0.777 RESID 9 (T): H 8.030 8.030 8.246 -0.216 RESID 10 (P): HA 4.369 4.369 4.480 -0.111 RESID 10 (P): CA 64.206 64.206 64.053 0.153 RESID 10 (P): CB 31.927 31.927 32.152 -0.225 RESID 11 (S): N 113.430 113.430 113.583 -0.153 RESID 11 (S): HA 4.293 4.293 4.321 -0.028 RESID 11 (S): CA 59.677 59.677 59.550 0.127 RESID 11 (S): CB 63.851 63.851 62.774 1.077 RESID 11 (S): H 8.217 8.217 8.313 -0.096 RESID 12 (D): N 120.212 120.212 120.928 -0.716 RESID 12 (D): HA 4.626 4.626 4.789 -0.163 RESID 12 (D): CA 54.709 54.709 53.423 1.286 RESID 12 (D): CB 41.453 41.453 41.561 -0.108 RESID 12 (D): H 8.122 8.122 7.490 0.632 RESID 13 (L): N 120.144 120.144 123.159 -3.015 RESID 13 (L): HA 4.336 4.336 4.237 0.099 RESID 13 (L): CA 54.588 54.588 55.754 -1.166 RESID 13 (L): CB 43.298 43.298 41.208 2.091 RESID 13 (L): H 7.719 7.719 7.607 0.112 RESID 14 (D): N 123.659 123.659 125.541 -1.882 RESID 14 (D): CA 53.538 53.538 51.951 1.587 RESID 14 (D): CB 43.171 43.171 42.907 0.264 RESID 14 (D): H 8.289 8.289 8.559 -0.270 RESID 15 (P): HA 4.252 4.252 4.358 -0.106 RESID 15 (P): CA 65.531 65.531 65.227 0.304 RESID 15 (P): CB 32.324 32.324 31.966 0.358 RESID 16 (L): N 120.965 120.965 119.506 1.459 RESID 16 (L): HA 4.175 4.175 4.086 0.089 RESID 16 (L): CA 58.452 58.452 57.852 0.600 RESID 16 (L): CB 41.335 41.335 41.116 0.219 RESID 16 (L): H 8.639 8.639 7.986 0.653 RESID 17 (I): N 118.865 118.865 117.909 0.956 RESID 17 (I): HA 3.706 3.706 3.783 -0.077 RESID 17 (I): CA 64.333 64.333 64.195 0.138 RESID 17 (I): CB 36.708 36.708 37.454 -0.746 RESID 17 (I): H 7.831 7.831 7.991 -0.160 RESID 18 (L): N 121.654 121.654 120.891 0.763 RESID 18 (L): HA 4.003 4.003 4.022 -0.019 RESID 18 (L): CA 58.669 58.669 58.543 0.126 RESID 18 (L): CB 41.728 41.728 41.699 0.029 RESID 18 (L): H 8.229 8.229 7.683 0.546 RESID 19 (T): N 115.361 115.361 116.328 -0.967 RESID 19 (T): HA 4.252 4.252 4.059 0.193 RESID 19 (T): CA 68.380 68.380 66.844 1.536 RESID 19 (T): CB 67.094 67.094 68.436 -1.342 RESID 19 (T): H 7.951 7.951 7.728 0.223 RESID 20 (L): N 119.190 119.190 121.863 -2.673 RESID 20 (L): HA 3.962 3.962 4.088 -0.126 RESID 20 (L): CA 58.313 58.313 57.758 0.555 RESID 20 (L): CB 41.808 41.808 41.861 -0.053 RESID 20 (L): H 8.334 8.334 7.632 0.702 RESID 21 (S): N 114.597 114.597 115.036 -0.439 RESID 21 (S): HA 4.027 4.027 4.175 -0.148 RESID 21 (S): CA 63.605 63.605 61.370 2.235 RESID 21 (S): CB 63.022 63.022 63.224 -0.202 RESID 21 (S): H 8.195 8.195 8.105 0.090 RESID 22 (L): N 120.987 120.987 123.241 -2.254 RESID 22 (L): HA 3.996 3.996 3.950 0.046 RESID 22 (L): CA 58.134 58.134 58.156 -0.022 RESID 22 (L): CB 41.602 41.602 42.111 -0.509 RESID 22 (L): H 7.881 7.881 7.910 -0.029 RESID 23 (I): N 118.022 118.022 115.709 2.313 RESID 23 (I): HA 3.480 3.480 3.724 -0.244 RESID 23 (I): CA 65.768 65.768 64.527 1.241 RESID 23 (I): CB 37.263 37.263 37.420 -0.157 RESID 23 (I): H 7.987 7.987 7.452 0.535 RESID 24 (L): N 118.701 118.701 121.854 -3.153 RESID 24 (L): HA 3.925 3.925 4.027 -0.102 RESID 24 (L): CA 58.586 58.586 57.850 0.736 RESID 24 (L): CB 41.621 41.621 40.806 0.815 RESID 24 (L): H 8.174 8.174 7.673 0.501 RESID 25 (V): N 117.708 117.708 118.827 -1.119 RESID 25 (V): HA 4.427 4.427 3.615 0.812 RESID 25 (V): CA 67.708 67.708 66.907 0.801 RESID 25 (V): CB 31.539 31.539 31.689 -0.151 RESID 25 (V): H 8.118 8.118 8.489 -0.371 RESID 26 (V): N 118.872 118.872 120.683 -1.811 RESID 26 (V): HA 3.373 3.373 3.649 -0.276 RESID 26 (V): CA 67.852 67.852 66.611 1.241 RESID 26 (V): CB 30.970 30.970 31.272 -0.302 RESID 26 (V): H 8.140 8.140 7.477 0.663 RESID 27 (I): N 118.715 118.715 118.538 0.177 RESID 27 (I): HA 3.527 3.527 3.672 -0.145 RESID 27 (I): CA 65.922 65.922 65.043 0.879 RESID 27 (I): CB 37.327 37.327 37.097 0.230 RESID 27 (I): H 8.336 8.336 7.672 0.664 RESID 28 (L): N 119.343 119.343 121.240 -1.897 RESID 28 (L): HA 3.981 3.981 3.948 0.033 RESID 28 (L): CA 58.626 58.626 58.226 0.400 RESID 28 (L): CB 41.415 41.415 40.608 0.807 RESID 28 (L): H 8.494 8.494 7.991 0.503 RESID 29 (V): N 121.451 121.451 118.509 2.942 RESID 29 (V): HA 3.464 3.464 3.683 -0.219 RESID 29 (V): CA 67.682 67.682 66.624 1.058 RESID 29 (V): CB 31.172 31.172 31.191 -0.019 RESID 29 (V): H 8.696 8.696 8.039 0.657 RESID 30 (L): N 119.811 119.811 120.018 -0.207 RESID 30 (L): HA 3.901 3.901 3.991 -0.090 RESID 30 (L): CA 58.783 58.783 57.334 1.449 RESID 30 (L): CB 41.515 41.515 40.609 0.906 RESID 30 (L): H 8.534 8.534 7.820 0.714 RESID 31 (L): N 117.365 117.365 120.267 -2.902 RESID 31 (L): HA 3.946 3.946 4.050 -0.104 RESID 31 (L): CA 58.443 58.443 58.369 0.074 RESID 31 (L): CB 41.802 41.802 40.681 1.121 RESID 31 (L): H 8.770 8.770 8.571 0.199 RESID 32 (T): N 116.494 116.494 113.930 2.564 RESID 32 (T): HA 4.311 4.311 3.988 0.323 RESID 32 (T): CA 68.534 68.534 66.290 2.244 RESID 32 (T): CB 67.727 67.727 68.214 -0.487 RESID 32 (T): H 8.016 8.016 7.800 0.216 RESID 33 (V): N 120.644 120.644 122.581 -1.937 RESID 33 (V): HA 3.499 3.499 3.625 -0.126 RESID 33 (V): CA 67.605 67.605 66.767 0.838 RESID 33 (V): CB 31.468 31.468 31.558 -0.090 RESID 33 (V): H 8.430 8.430 7.642 0.788 RESID 34 (L): N 118.815 118.815 119.838 -1.023 RESID 34 (L): HA 3.994 3.994 3.913 0.081 RESID 34 (L): CA 58.433 58.433 58.189 0.244 RESID 34 (L): CB 41.543 41.543 41.509 0.034 RESID 34 (L): H 8.424 8.424 7.534 0.890 RESID 35 (A): N 122.308 122.308 122.238 0.070 RESID 35 (A): HA 3.993 3.993 3.965 0.028 RESID 35 (A): CA 55.704 55.704 55.071 0.633 RESID 35 (A): CB 18.446 18.446 18.145 0.301 RESID 35 (A): H 8.646 8.646 7.789 0.857 RESID 36 (L): N 118.240 118.240 120.139 -1.899 RESID 36 (L): HA 4.058 4.058 3.970 0.088 RESID 36 (L): CA 58.078 58.078 58.047 0.031 RESID 36 (L): CB 42.030 42.030 42.141 -0.111 RESID 36 (L): H 8.442 8.442 8.254 0.188 RESID 37 (L): N 117.383 117.383 118.259 -0.876 RESID 37 (L): HA 4.088 4.088 3.818 0.270 RESID 37 (L): CA 57.666 57.666 58.574 -0.908 RESID 37 (L): CB 42.103 42.103 41.550 0.553 RESID 37 (L): H 8.499 8.499 8.011 0.488 RESID 38 (S): N 113.837 113.837 115.555 -1.718 RESID 38 (S): HA 4.235 4.235 3.970 0.265 RESID 38 (S): CA 61.318 61.318 62.070 -0.752 RESID 38 (S): CB 63.438 63.438 62.989 0.449 RESID 38 (S): H 8.155 8.155 7.967 0.188 RESID 39 (H): N 119.819 119.819 121.348 -1.529 RESID 39 (H): HA 4.777 4.777 4.402 0.375 RESID 39 (H): CA 57.311 57.311 59.435 -2.124 RESID 39 (H): CB 30.793 30.793 29.559 1.234 RESID 39 (H): H 8.017 8.017 8.165 -0.148 RESID 40 (R): N 119.165 119.165 119.922 -0.757 RESID 40 (R): CA 58.769 58.769 59.824 -1.055 RESID 40 (R): H 7.785 7.785 8.333 -0.548 RESID 41 (R): N 119.761 119.761 119.958 -0.197 RESID 41 (R): HA 4.116 4.116 4.054 0.062 RESID 41 (R): CA 58.911 58.911 59.336 -0.425 RESID 41 (R): CB 29.575 29.575 30.021 -0.446 RESID 41 (R): H 8.358 8.358 8.374 -0.016 RESID 42 (A): N 121.554 121.554 121.629 -0.075 RESID 42 (A): HA 4.204 4.204 4.059 0.145 RESID 42 (A): CA 54.191 54.191 55.015 -0.824 RESID 42 (A): CB 18.529 18.529 18.139 0.390 RESID 42 (A): H 8.098 8.098 8.033 0.065 RESID 43 (L): N 117.383 117.383 119.875 -2.492 RESID 43 (L): HA 4.061 4.061 4.037 0.024 RESID 43 (L): CA 57.311 57.311 57.925 -0.614 RESID 43 (L): CB 42.485 42.485 42.066 0.420 RESID 43 (L): H 7.986 7.986 7.733 0.253 RESID 44 (K): N 118.908 118.908 118.612 0.296 RESID 44 (K): HA 4.043 4.043 3.913 0.130 RESID 44 (K): CA 59.902 59.902 59.474 0.428 RESID 44 (K): CB 32.630 32.630 32.315 0.315 RESID 44 (K): H 8.258 8.258 8.097 0.161 RESID 45 (Q): N 115.858 115.858 119.124 -3.266 RESID 45 (Q): HA 4.122 4.122 4.400 -0.278 RESID 45 (Q): CA 57.393 57.393 58.235 -0.842 RESID 45 (Q): CB 28.647 28.647 28.912 -0.265 RESID 45 (Q): H 7.764 7.764 7.790 -0.026 RESID 46 (K): N 117.155 117.155 118.017 -0.862 RESID 46 (K): HA 4.177 4.177 4.130 0.047 RESID 46 (K): CA 57.133 57.133 58.910 -1.777 RESID 46 (K): CB 33.007 33.007 32.931 0.076 RESID 46 (K): H 7.620 7.620 8.007 -0.387 RESID 47 (I): N 116.662 116.662 116.602 0.060 RESID 47 (I): HA 3.747 3.747 4.223 -0.476 RESID 47 (I): CA 62.689 62.689 62.383 0.306 RESID 47 (I): CB 38.674 38.674 41.908 -3.234 RESID 47 (I): H 7.570 7.570 7.831 -0.261 RESID 48 (W): N 118.880 118.880 122.465 -3.585 RESID 48 (W): HA 4.996 4.996 5.045 -0.049 RESID 48 (W): CA 55.593 55.593 54.542 1.051 RESID 48 (W): CB 28.793 28.793 30.912 -2.119 RESID 48 (W): H 8.001 8.001 8.179 -0.178 N HA C CA CB H RESID 4 (P): ----- 0.057 ----- 0.761 -0.256 ----- RESID 5 (V): -5.231 0.254 ----- -1.830 0.816 -0.380 RESID 6 (S): 5.945 0.129 ----- -0.591 0.621 0.334 RESID 7 (L): 0.989 -0.174 ----- 1.284 -0.599 0.854 RESID 8 (L): -1.918 -0.498 ----- 0.355 -0.806 -0.394 RESID 9 (T): 2.383 ----- ----- -0.048 0.777 -0.216 RESID 10 (P): ----- -0.111 ----- 0.153 -0.225 ----- RESID 11 (S): -0.153 -0.028 ----- 0.127 1.077 -0.096 RESID 12 (D): -0.716 -0.163 ----- 1.286 -0.108 0.632 RESID 13 (L): -3.015 0.099 ----- -1.166 2.091 0.112 RESID 14 (D): -1.882 ----- ----- 1.587 0.264 -0.270 RESID 15 (P): ----- -0.106 ----- 0.304 0.358 ----- RESID 16 (L): 1.459 0.089 ----- 0.600 0.219 0.653 RESID 17 (I): 0.956 -0.077 ----- 0.138 -0.746 -0.160 RESID 18 (L): 0.763 -0.019 ----- 0.126 0.029 0.546 RESID 19 (T): -0.967 0.193 ----- 1.536 -1.342 0.223 RESID 20 (L): -2.673 -0.126 ----- 0.555 -0.053 0.702 RESID 21 (S): -0.439 -0.148 ----- 2.235 -0.202 0.090 RESID 22 (L): -2.254 0.046 ----- -0.022 -0.509 -0.029 RESID 23 (I): 2.313 -0.244 ----- 1.241 -0.157 0.535 RESID 24 (L): -3.153 -0.102 ----- 0.736 0.815 0.501 RESID 25 (V): -1.119 0.812 ----- 0.801 -0.151 -0.371 RESID 26 (V): -1.811 -0.276 ----- 1.241 -0.302 0.663 RESID 27 (I): 0.177 -0.145 ----- 0.879 0.230 0.664 RESID 28 (L): -1.897 0.033 ----- 0.400 0.807 0.503 RESID 29 (V): 2.942 -0.219 ----- 1.058 -0.019 0.657 RESID 30 (L): -0.207 -0.090 ----- 1.449 0.906 0.714 RESID 31 (L): -2.902 -0.104 ----- 0.074 1.121 0.199 RESID 32 (T): 2.564 0.323 ----- 2.244 -0.487 0.216 RESID 33 (V): -1.937 -0.126 ----- 0.838 -0.090 0.788 RESID 34 (L): -1.023 0.081 ----- 0.244 0.034 0.890 RESID 35 (A): 0.070 0.028 ----- 0.633 0.301 0.857 RESID 36 (L): -1.899 0.088 ----- 0.031 -0.111 0.188 RESID 37 (L): -0.876 0.270 ----- -0.908 0.553 0.488 RESID 38 (S): -1.718 0.265 ----- -0.752 0.449 0.188 RESID 39 (H): -1.529 0.375 ----- -2.124 1.234 -0.148 RESID 40 (R): -0.757 ----- ----- -1.055 ----- -0.548 RESID 41 (R): -0.197 0.062 ----- -0.425 -0.446 -0.016 RESID 42 (A): -0.075 0.145 ----- -0.824 0.390 0.065 RESID 43 (L): -2.492 0.024 ----- -0.614 0.420 0.253 RESID 44 (K): 0.296 0.130 ----- 0.428 0.315 0.161 RESID 45 (Q): -3.266 -0.278 ----- -0.842 -0.265 -0.026 RESID 46 (K): -0.862 0.047 ----- -1.777 0.076 -0.387 RESID 47 (I): 0.060 -0.476 ----- 0.306 -3.234 -0.261 RESID 48 (W): -3.585 -0.049 ----- 1.051 -2.119 -0.178 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 42 Average Difference: 0.706 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 42 Average Difference: 0.000 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 45 Average Difference: -0.261 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 45 Average Difference: -0.034 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 42 Average Difference: -0.219 +/- 0.411 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.437 0.026 RESID 4 (P): HA 4.442 4.442 4.320 0.122 RESID 4 (P): CA 63.352 63.352 64.436 -1.084 RESID 4 (P): CB 31.915 31.915 31.830 0.085 RESID 5 (V): N 119.530 119.530 114.907 4.623 RESID 5 (V): HA 4.065 4.065 4.225 -0.160 RESID 5 (V): CA 62.546 62.546 62.489 0.057 RESID 5 (V): CB 32.452 32.452 32.384 0.068 RESID 5 (V): H 8.193 8.193 7.481 0.712 RESID 6 (S): N 118.536 118.536 113.797 4.739 RESID 6 (S): HA 4.474 4.474 4.050 0.424 RESID 6 (S): CA 58.259 58.259 59.239 -0.980 RESID 6 (S): CB 64.180 64.180 61.481 2.699 RESID 6 (S): H 8.246 8.246 8.140 0.106 RESID 7 (L): N 124.072 124.072 121.515 2.557 RESID 7 (L): HA 4.268 4.268 4.230 0.038 RESID 7 (L): CA 55.879 55.879 55.200 0.680 RESID 7 (L): CB 42.888 42.888 42.732 0.156 RESID 7 (L): H 8.428 8.428 7.759 0.669 RESID 8 (L): N 118.780 118.780 122.563 -3.783 RESID 8 (L): HA 4.384 4.384 4.142 0.242 RESID 8 (L): CA 54.808 54.808 56.208 -1.400 RESID 8 (L): CB 42.968 42.968 42.249 0.719 RESID 8 (L): H 7.911 7.911 8.306 -0.395 RESID 9 (T): N 114.528 114.528 118.847 -4.319 RESID 9 (T): CA 59.552 59.552 58.751 0.801 RESID 9 (T): CB 69.588 69.588 69.070 0.518 RESID 9 (T): H 8.030 8.030 8.266 -0.236 RESID 10 (P): HA 4.369 4.369 4.422 -0.053 RESID 10 (P): CA 64.206 64.206 64.296 -0.090 RESID 10 (P): CB 31.927 31.927 31.725 0.202 RESID 11 (S): N 113.430 113.430 113.168 0.262 RESID 11 (S): HA 4.293 4.293 4.306 -0.013 RESID 11 (S): CA 59.677 59.677 60.154 -0.477 RESID 11 (S): CB 63.851 63.851 62.789 1.062 RESID 11 (S): H 8.217 8.217 8.336 -0.119 RESID 12 (D): N 120.212 120.212 120.579 -0.367 RESID 12 (D): HA 4.626 4.626 4.802 -0.176 RESID 12 (D): CA 54.709 54.709 53.447 1.262 RESID 12 (D): CB 41.453 41.453 41.563 -0.110 RESID 12 (D): H 8.122 8.122 7.510 0.612 RESID 13 (L): N 120.144 120.144 123.207 -3.063 RESID 13 (L): HA 4.336 4.336 4.227 0.109 RESID 13 (L): CA 54.588 54.588 55.724 -1.136 RESID 13 (L): CB 43.298 43.298 41.221 2.077 RESID 13 (L): H 7.719 7.719 7.620 0.099 RESID 14 (D): N 123.659 123.659 125.719 -2.060 RESID 14 (D): CA 53.538 53.538 51.696 1.842 RESID 14 (D): CB 43.171 43.171 42.902 0.269 RESID 14 (D): H 8.289 8.289 8.334 -0.045 RESID 15 (P): HA 4.252 4.252 4.368 -0.116 RESID 15 (P): CA 65.531 65.531 65.104 0.427 RESID 15 (P): CB 32.324 32.324 32.102 0.222 RESID 16 (L): N 120.965 120.965 118.076 2.889 RESID 16 (L): HA 4.175 4.175 3.976 0.199 RESID 16 (L): CA 58.452 58.452 57.843 0.609 RESID 16 (L): CB 41.335 41.335 41.629 -0.294 RESID 16 (L): H 8.639 8.639 7.776 0.863 RESID 17 (I): N 118.865 118.865 116.461 2.404 RESID 17 (I): HA 3.706 3.706 3.766 -0.060 RESID 17 (I): CA 64.333 64.333 64.604 -0.271 RESID 17 (I): CB 36.708 36.708 37.468 -0.760 RESID 17 (I): H 7.831 7.831 7.648 0.183 RESID 18 (L): N 121.654 121.654 121.481 0.173 RESID 18 (L): HA 4.003 4.003 4.044 -0.041 RESID 18 (L): CA 58.669 58.669 58.513 0.156 RESID 18 (L): CB 41.728 41.728 41.704 0.024 RESID 18 (L): H 8.229 8.229 7.699 0.530 RESID 19 (T): N 115.361 115.361 114.798 0.563 RESID 19 (T): HA 4.252 4.252 4.075 0.177 RESID 19 (T): CA 68.380 68.380 65.624 2.756 RESID 19 (T): CB 67.094 67.094 68.265 -1.171 RESID 19 (T): H 7.951 7.951 7.872 0.079 RESID 20 (L): N 119.190 119.190 122.082 -2.892 RESID 20 (L): HA 3.962 3.962 4.157 -0.195 RESID 20 (L): CA 58.313 58.313 57.820 0.493 RESID 20 (L): CB 41.808 41.808 41.802 0.006 RESID 20 (L): H 8.334 8.334 7.642 0.692 RESID 21 (S): N 114.597 114.597 115.318 -0.721 RESID 21 (S): HA 4.027 4.027 4.212 -0.185 RESID 21 (S): CA 63.605 63.605 61.829 1.776 RESID 21 (S): CB 63.022 63.022 63.082 -0.060 RESID 21 (S): H 8.195 8.195 8.288 -0.093 RESID 22 (L): N 120.987 120.987 122.381 -1.394 RESID 22 (L): HA 3.996 3.996 3.910 0.086 RESID 22 (L): CA 58.134 58.134 58.103 0.030 RESID 22 (L): CB 41.602 41.602 41.962 -0.360 RESID 22 (L): H 7.881 7.881 7.760 0.121 RESID 23 (I): N 118.022 118.022 115.874 2.148 RESID 23 (I): HA 3.480 3.480 3.685 -0.205 RESID 23 (I): CA 65.768 65.768 64.669 1.099 RESID 23 (I): CB 37.263 37.263 37.394 -0.131 RESID 23 (I): H 7.987 7.987 7.534 0.453 RESID 24 (L): N 118.701 118.701 121.584 -2.883 RESID 24 (L): HA 3.925 3.925 4.112 -0.187 RESID 24 (L): CA 58.586 58.586 57.874 0.711 RESID 24 (L): CB 41.621 41.621 40.927 0.694 RESID 24 (L): H 8.174 8.174 7.543 0.631 RESID 25 (V): N 117.708 117.708 119.080 -1.372 RESID 25 (V): HA 4.427 4.427 3.731 0.696 RESID 25 (V): CA 67.708 67.708 66.595 1.113 RESID 25 (V): CB 31.539 31.539 31.159 0.380 RESID 25 (V): H 8.118 8.118 8.487 -0.369 RESID 26 (V): N 118.872 118.872 121.301 -2.429 RESID 26 (V): HA 3.373 3.373 3.696 -0.323 RESID 26 (V): CA 67.852 67.852 66.974 0.878 RESID 26 (V): CB 30.970 30.970 31.425 -0.455 RESID 26 (V): H 8.140 8.140 8.249 -0.109 RESID 27 (I): N 118.715 118.715 117.148 1.567 RESID 27 (I): HA 3.527 3.527 3.881 -0.354 RESID 27 (I): CA 65.922 65.922 64.869 1.053 RESID 27 (I): CB 37.327 37.327 37.492 -0.165 RESID 27 (I): H 8.336 8.336 7.763 0.573 RESID 28 (L): N 119.343 119.343 121.981 -2.638 RESID 28 (L): HA 3.981 3.981 4.002 -0.021 RESID 28 (L): CA 58.626 58.626 58.228 0.398 RESID 28 (L): CB 41.415 41.415 40.650 0.765 RESID 28 (L): H 8.494 8.494 7.481 1.013 RESID 29 (V): N 121.451 121.451 118.355 3.096 RESID 29 (V): HA 3.464 3.464 3.704 -0.240 RESID 29 (V): CA 67.682 67.682 65.890 1.792 RESID 29 (V): CB 31.172 31.172 30.861 0.311 RESID 29 (V): H 8.696 8.696 7.639 1.057 RESID 30 (L): N 119.811 119.811 120.025 -0.214 RESID 30 (L): HA 3.901 3.901 3.932 -0.031 RESID 30 (L): CA 58.783 58.783 57.803 0.980 RESID 30 (L): CB 41.515 41.515 41.599 -0.084 RESID 30 (L): H 8.534 8.534 7.540 0.994 RESID 31 (L): N 117.365 117.365 119.413 -2.048 RESID 31 (L): HA 3.946 3.946 4.052 -0.106 RESID 31 (L): CA 58.443 58.443 58.378 0.065 RESID 31 (L): CB 41.802 41.802 40.613 1.189 RESID 31 (L): H 8.770 8.770 8.330 0.440 RESID 32 (T): N 116.494 116.494 114.079 2.415 RESID 32 (T): HA 4.311 4.311 3.976 0.335 RESID 32 (T): CA 68.534 68.534 66.208 2.326 RESID 32 (T): CB 67.727 67.727 68.312 -0.585 RESID 32 (T): H 8.016 8.016 7.722 0.294 RESID 33 (V): N 120.644 120.644 122.655 -2.011 RESID 33 (V): HA 3.499 3.499 3.600 -0.101 RESID 33 (V): CA 67.605 67.605 66.799 0.806 RESID 33 (V): CB 31.468 31.468 31.590 -0.122 RESID 33 (V): H 8.430 8.430 8.010 0.420 RESID 34 (L): N 118.815 118.815 119.731 -0.916 RESID 34 (L): HA 3.994 3.994 3.919 0.075 RESID 34 (L): CA 58.433 58.433 58.142 0.291 RESID 34 (L): CB 41.543 41.543 41.513 0.030 RESID 34 (L): H 8.424 8.424 7.593 0.831 RESID 35 (A): N 122.308 122.308 122.642 -0.334 RESID 35 (A): HA 3.993 3.993 4.000 -0.007 RESID 35 (A): CA 55.704 55.704 55.289 0.415 RESID 35 (A): CB 18.446 18.446 18.177 0.269 RESID 35 (A): H 8.646 8.646 7.843 0.803 RESID 36 (L): N 118.240 118.240 119.832 -1.592 RESID 36 (L): HA 4.058 4.058 4.048 0.010 RESID 36 (L): CA 58.078 58.078 58.419 -0.341 RESID 36 (L): CB 42.030 42.030 41.984 0.046 RESID 36 (L): H 8.442 8.442 8.304 0.138 RESID 37 (L): N 117.383 117.383 119.408 -2.025 RESID 37 (L): HA 4.088 4.088 3.906 0.181 RESID 37 (L): CA 57.666 57.666 58.472 -0.806 RESID 37 (L): CB 42.103 42.103 41.370 0.733 RESID 37 (L): H 8.499 8.499 8.129 0.370 RESID 38 (S): N 113.837 113.837 114.860 -1.023 RESID 38 (S): HA 4.235 4.235 4.045 0.190 RESID 38 (S): CA 61.318 61.318 62.078 -0.760 RESID 38 (S): CB 63.438 63.438 63.066 0.372 RESID 38 (S): H 8.155 8.155 8.555 -0.400 RESID 39 (H): N 119.819 119.819 121.346 -1.527 RESID 39 (H): HA 4.777 4.777 4.282 0.495 RESID 39 (H): CA 57.311 57.311 60.232 -2.921 RESID 39 (H): CB 30.793 30.793 29.996 0.797 RESID 39 (H): H 8.017 8.017 8.317 -0.300 RESID 40 (R): N 119.165 119.165 119.305 -0.140 RESID 40 (R): CA 58.769 58.769 59.624 -0.855 RESID 40 (R): H 7.785 7.785 8.489 -0.704 RESID 41 (R): N 119.761 119.761 119.908 -0.147 RESID 41 (R): HA 4.116 4.116 4.035 0.081 RESID 41 (R): CA 58.911 58.911 58.970 -0.059 RESID 41 (R): CB 29.575 29.575 29.709 -0.133 RESID 41 (R): H 8.358 8.358 7.965 0.393 RESID 42 (A): N 121.554 121.554 122.076 -0.522 RESID 42 (A): HA 4.204 4.204 4.009 0.195 RESID 42 (A): CA 54.191 54.191 55.059 -0.868 RESID 42 (A): CB 18.529 18.529 18.044 0.485 RESID 42 (A): H 8.098 8.098 7.920 0.178 RESID 43 (L): N 117.383 117.383 119.284 -1.901 RESID 43 (L): HA 4.061 4.061 3.976 0.085 RESID 43 (L): CA 57.311 57.311 57.902 -0.591 RESID 43 (L): CB 42.485 42.485 41.759 0.726 RESID 43 (L): H 7.986 7.986 7.795 0.191 RESID 44 (K): N 118.908 118.908 118.803 0.105 RESID 44 (K): HA 4.043 4.043 3.975 0.068 RESID 44 (K): CA 59.902 59.902 59.403 0.499 RESID 44 (K): CB 32.630 32.630 32.259 0.371 RESID 44 (K): H 8.258 8.258 8.223 0.035 RESID 45 (Q): N 115.858 115.858 119.702 -3.844 RESID 45 (Q): HA 4.122 4.122 4.350 -0.228 RESID 45 (Q): CA 57.393 57.393 58.302 -0.909 RESID 45 (Q): CB 28.647 28.647 28.757 -0.110 RESID 45 (Q): H 7.764 7.764 7.967 -0.203 RESID 46 (K): N 117.155 117.155 117.560 -0.405 RESID 46 (K): HA 4.177 4.177 4.140 0.037 RESID 46 (K): CA 57.133 57.133 58.698 -1.565 RESID 46 (K): CB 33.007 33.007 32.900 0.107 RESID 46 (K): H 7.620 7.620 7.973 -0.353 RESID 47 (I): N 116.662 116.662 116.573 0.089 RESID 47 (I): HA 3.747 3.747 4.243 -0.496 RESID 47 (I): CA 62.689 62.689 62.188 0.501 RESID 47 (I): CB 38.674 38.674 41.648 -2.974 RESID 47 (I): H 7.570 7.570 7.574 -0.004 RESID 48 (W): N 118.880 118.880 122.505 -3.625 RESID 48 (W): HA 4.996 4.996 5.069 -0.073 RESID 48 (W): CA 55.593 55.593 54.648 0.945 RESID 48 (W): CB 28.793 28.793 31.528 -2.735 RESID 48 (W): H 8.001 8.001 8.373 -0.372 N HA C CA CB H RESID 4 (P): ----- 0.122 ----- -1.084 0.085 ----- RESID 5 (V): 4.623 -0.160 ----- 0.057 0.068 0.712 RESID 6 (S): 4.739 0.424 ----- -0.980 2.699 0.106 RESID 7 (L): 2.557 0.038 ----- 0.680 0.156 0.669 RESID 8 (L): -3.783 0.242 ----- -1.400 0.719 -0.395 RESID 9 (T): -4.319 ----- ----- 0.801 0.518 -0.236 RESID 10 (P): ----- -0.053 ----- -0.090 0.202 ----- RESID 11 (S): 0.262 -0.013 ----- -0.477 1.062 -0.119 RESID 12 (D): -0.367 -0.176 ----- 1.262 -0.110 0.612 RESID 13 (L): -3.063 0.109 ----- -1.136 2.077 0.099 RESID 14 (D): -2.060 ----- ----- 1.842 0.269 -0.045 RESID 15 (P): ----- -0.116 ----- 0.427 0.222 ----- RESID 16 (L): 2.889 0.199 ----- 0.609 -0.294 0.863 RESID 17 (I): 2.404 -0.060 ----- -0.271 -0.760 0.183 RESID 18 (L): 0.173 -0.041 ----- 0.156 0.024 0.530 RESID 19 (T): 0.563 0.177 ----- 2.756 -1.171 0.079 RESID 20 (L): -2.892 -0.195 ----- 0.493 0.006 0.692 RESID 21 (S): -0.721 -0.185 ----- 1.776 -0.060 -0.093 RESID 22 (L): -1.394 0.086 ----- 0.030 -0.360 0.121 RESID 23 (I): 2.148 -0.205 ----- 1.099 -0.131 0.453 RESID 24 (L): -2.883 -0.187 ----- 0.711 0.694 0.631 RESID 25 (V): -1.372 0.696 ----- 1.113 0.380 -0.369 RESID 26 (V): -2.429 -0.323 ----- 0.878 -0.455 -0.109 RESID 27 (I): 1.567 -0.354 ----- 1.053 -0.165 0.573 RESID 28 (L): -2.638 -0.021 ----- 0.398 0.765 1.013 RESID 29 (V): 3.096 -0.240 ----- 1.792 0.311 1.057 RESID 30 (L): -0.214 -0.031 ----- 0.980 -0.084 0.994 RESID 31 (L): -2.048 -0.106 ----- 0.065 1.189 0.440 RESID 32 (T): 2.415 0.335 ----- 2.326 -0.585 0.294 RESID 33 (V): -2.011 -0.101 ----- 0.806 -0.122 0.420 RESID 34 (L): -0.916 0.075 ----- 0.291 0.030 0.831 RESID 35 (A): -0.334 -0.007 ----- 0.415 0.269 0.803 RESID 36 (L): -1.592 0.010 ----- -0.341 0.046 0.138 RESID 37 (L): -2.025 0.181 ----- -0.806 0.733 0.370 RESID 38 (S): -1.023 0.190 ----- -0.760 0.372 -0.400 RESID 39 (H): -1.527 0.495 ----- -2.921 0.797 -0.300 RESID 40 (R): -0.140 ----- ----- -0.855 ----- -0.704 RESID 41 (R): -0.147 0.081 ----- -0.059 -0.133 0.393 RESID 42 (A): -0.522 0.195 ----- -0.868 0.485 0.178 RESID 43 (L): -1.901 0.085 ----- -0.591 0.726 0.191 RESID 44 (K): 0.105 0.068 ----- 0.499 0.371 0.035 RESID 45 (Q): -3.844 -0.228 ----- -0.909 -0.110 -0.203 RESID 46 (K): -0.405 0.037 ----- -1.565 0.107 -0.353 RESID 47 (I): 0.089 -0.496 ----- 0.501 -2.974 -0.004 RESID 48 (W): -3.625 -0.073 ----- 0.945 -2.735 -0.372 DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 42 Average Difference: 0.537 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 42 Average Difference: -0.011 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 45 Average Difference: -0.214 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 45 Average Difference: -0.115 +/- 0.921 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 42 Average Difference: -0.233 +/- 0.450 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.776 -1.313 RESID 4 (P): HA 4.442 4.442 4.439 0.003 RESID 4 (P): CA 63.352 63.352 63.297 0.055 RESID 4 (P): CB 31.915 31.915 31.861 0.054 RESID 5 (V): N 119.530 119.530 124.281 -4.751 RESID 5 (V): HA 4.065 4.065 4.358 -0.293 RESID 5 (V): CA 62.546 62.546 60.985 1.561 RESID 5 (V): CB 32.452 32.452 32.658 -0.206 RESID 5 (V): H 8.193 8.193 7.980 0.213 RESID 6 (S): N 118.536 118.536 116.758 1.778 RESID 6 (S): HA 4.474 4.474 4.609 -0.135 RESID 6 (S): CA 58.259 58.259 57.867 0.392 RESID 6 (S): CB 64.180 64.180 61.729 2.451 RESID 6 (S): H 8.246 8.246 8.353 -0.107 RESID 7 (L): N 124.072 124.072 122.310 1.762 RESID 7 (L): HA 4.268 4.268 4.126 0.142 RESID 7 (L): CA 55.879 55.879 56.167 -0.288 RESID 7 (L): CB 42.888 42.888 42.517 0.371 RESID 7 (L): H 8.428 8.428 7.483 0.945 RESID 8 (L): N 118.780 118.780 122.379 -3.599 RESID 8 (L): HA 4.384 4.384 4.632 -0.248 RESID 8 (L): CA 54.808 54.808 54.456 0.352 RESID 8 (L): CB 42.968 42.968 42.930 0.038 RESID 8 (L): H 7.911 7.911 8.095 -0.184 RESID 9 (T): N 114.528 114.528 113.769 0.759 RESID 9 (T): CA 59.552 59.552 59.109 0.443 RESID 9 (T): CB 69.588 69.588 69.334 0.254 RESID 9 (T): H 8.030 8.030 8.047 -0.017 RESID 10 (P): HA 4.369 4.369 4.396 -0.027 RESID 10 (P): CA 64.206 64.206 64.494 -0.288 RESID 10 (P): CB 31.927 31.927 31.804 0.123 RESID 11 (S): N 113.430 113.430 111.749 1.681 RESID 11 (S): HA 4.293 4.293 4.313 -0.020 RESID 11 (S): CA 59.677 59.677 59.713 -0.036 RESID 11 (S): CB 63.851 63.851 62.706 1.145 RESID 11 (S): H 8.217 8.217 8.311 -0.094 RESID 12 (D): N 120.212 120.212 120.462 -0.250 RESID 12 (D): HA 4.626 4.626 4.817 -0.191 RESID 12 (D): CA 54.709 54.709 53.568 1.141 RESID 12 (D): CB 41.453 41.453 42.397 -0.944 RESID 12 (D): H 8.122 8.122 7.848 0.274 RESID 13 (L): N 120.144 120.144 123.240 -3.096 RESID 13 (L): HA 4.336 4.336 4.253 0.083 RESID 13 (L): CA 54.588 54.588 55.697 -1.109 RESID 13 (L): CB 43.298 43.298 39.856 3.442 RESID 13 (L): H 7.719 7.719 7.567 0.152 RESID 14 (D): N 123.659 123.659 125.069 -1.410 RESID 14 (D): CA 53.538 53.538 52.036 1.502 RESID 14 (D): CB 43.171 43.171 43.408 -0.237 RESID 14 (D): H 8.289 8.289 8.453 -0.164 RESID 15 (P): HA 4.252 4.252 4.368 -0.116 RESID 15 (P): CA 65.531 65.531 64.754 0.777 RESID 15 (P): CB 32.324 32.324 32.026 0.298 RESID 16 (L): N 120.965 120.965 117.851 3.114 RESID 16 (L): HA 4.175 4.175 4.086 0.089 RESID 16 (L): CA 58.452 58.452 57.606 0.846 RESID 16 (L): CB 41.335 41.335 41.463 -0.128 RESID 16 (L): H 8.639 8.639 7.818 0.821 RESID 17 (I): N 118.865 118.865 116.268 2.597 RESID 17 (I): HA 3.706 3.706 3.778 -0.072 RESID 17 (I): CA 64.333 64.333 64.692 -0.359 RESID 17 (I): CB 36.708 36.708 37.434 -0.726 RESID 17 (I): H 7.831 7.831 7.567 0.264 RESID 18 (L): N 121.654 121.654 121.428 0.226 RESID 18 (L): HA 4.003 4.003 4.072 -0.069 RESID 18 (L): CA 58.669 58.669 58.266 0.404 RESID 18 (L): CB 41.728 41.728 41.703 0.025 RESID 18 (L): H 8.229 8.229 7.825 0.404 RESID 19 (T): N 115.361 115.361 116.555 -1.194 RESID 19 (T): HA 4.252 4.252 4.030 0.222 RESID 19 (T): CA 68.380 68.380 67.187 1.193 RESID 19 (T): CB 67.094 67.094 68.530 -1.436 RESID 19 (T): H 7.951 7.951 7.686 0.265 RESID 20 (L): N 119.190 119.190 121.259 -2.069 RESID 20 (L): HA 3.962 3.962 4.253 -0.291 RESID 20 (L): CA 58.313 58.313 57.390 0.923 RESID 20 (L): CB 41.808 41.808 41.033 0.774 RESID 20 (L): H 8.334 8.334 7.680 0.654 RESID 21 (S): N 114.597 114.597 115.670 -1.073 RESID 21 (S): HA 4.027 4.027 4.265 -0.238 RESID 21 (S): CA 63.605 63.605 61.229 2.376 RESID 21 (S): CB 63.022 63.022 63.016 0.006 RESID 21 (S): H 8.195 8.195 8.056 0.139 RESID 22 (L): N 120.987 120.987 123.125 -2.138 RESID 22 (L): HA 3.996 3.996 4.015 -0.019 RESID 22 (L): CA 58.134 58.134 58.279 -0.145 RESID 22 (L): CB 41.602 41.602 42.040 -0.438 RESID 22 (L): H 7.881 7.881 8.060 -0.179 RESID 23 (I): N 118.022 118.022 115.954 2.068 RESID 23 (I): HA 3.480 3.480 3.728 -0.248 RESID 23 (I): CA 65.768 65.768 64.374 1.394 RESID 23 (I): CB 37.263 37.263 37.471 -0.208 RESID 23 (I): H 7.987 7.987 7.509 0.478 RESID 24 (L): N 118.701 118.701 121.974 -3.273 RESID 24 (L): HA 3.925 3.925 4.149 -0.224 RESID 24 (L): CA 58.586 58.586 58.205 0.381 RESID 24 (L): CB 41.621 41.621 41.531 0.090 RESID 24 (L): H 8.174 8.174 7.566 0.608 RESID 25 (V): N 117.708 117.708 119.546 -1.838 RESID 25 (V): HA 4.427 4.427 3.698 0.729 RESID 25 (V): CA 67.708 67.708 66.919 0.789 RESID 25 (V): CB 31.539 31.539 30.901 0.638 RESID 25 (V): H 8.118 8.118 8.446 -0.328 RESID 26 (V): N 118.872 118.872 120.665 -1.793 RESID 26 (V): HA 3.373 3.373 3.656 -0.283 RESID 26 (V): CA 67.852 67.852 67.085 0.767 RESID 26 (V): CB 30.970 30.970 31.365 -0.395 RESID 26 (V): H 8.140 8.140 7.626 0.514 RESID 27 (I): N 118.715 118.715 117.268 1.447 RESID 27 (I): HA 3.527 3.527 3.705 -0.178 RESID 27 (I): CA 65.922 65.922 64.863 1.059 RESID 27 (I): CB 37.327 37.327 37.320 0.007 RESID 27 (I): H 8.336 8.336 7.616 0.720 RESID 28 (L): N 119.343 119.343 121.758 -2.415 RESID 28 (L): HA 3.981 3.981 3.979 0.002 RESID 28 (L): CA 58.626 58.626 58.171 0.455 RESID 28 (L): CB 41.415 41.415 40.735 0.680 RESID 28 (L): H 8.494 8.494 7.965 0.529 RESID 29 (V): N 121.451 121.451 118.320 3.131 RESID 29 (V): HA 3.464 3.464 3.627 -0.163 RESID 29 (V): CA 67.682 67.682 67.020 0.662 RESID 29 (V): CB 31.172 31.172 31.419 -0.247 RESID 29 (V): H 8.696 8.696 7.917 0.779 RESID 30 (L): N 119.811 119.811 120.519 -0.708 RESID 30 (L): HA 3.901 3.901 3.927 -0.026 RESID 30 (L): CA 58.783 58.783 57.794 0.989 RESID 30 (L): CB 41.515 41.515 41.778 -0.263 RESID 30 (L): H 8.534 8.534 7.950 0.584 RESID 31 (L): N 117.365 117.365 119.219 -1.854 RESID 31 (L): HA 3.946 3.946 4.044 -0.098 RESID 31 (L): CA 58.443 58.443 58.105 0.338 RESID 31 (L): CB 41.802 41.802 40.810 0.992 RESID 31 (L): H 8.770 8.770 8.362 0.408 RESID 32 (T): N 116.494 116.494 113.319 3.175 RESID 32 (T): HA 4.311 4.311 3.981 0.330 RESID 32 (T): CA 68.534 68.534 66.591 1.943 RESID 32 (T): CB 67.727 67.727 68.818 -1.091 RESID 32 (T): H 8.016 8.016 7.735 0.281 RESID 33 (V): N 120.644 120.644 122.898 -2.254 RESID 33 (V): HA 3.499 3.499 3.621 -0.122 RESID 33 (V): CA 67.605 67.605 66.629 0.976 RESID 33 (V): CB 31.468 31.468 31.622 -0.154 RESID 33 (V): H 8.430 8.430 8.199 0.231 RESID 34 (L): N 118.815 118.815 120.276 -1.461 RESID 34 (L): HA 3.994 3.994 3.992 0.002 RESID 34 (L): CA 58.433 58.433 58.026 0.407 RESID 34 (L): CB 41.543 41.543 41.193 0.350 RESID 34 (L): H 8.424 8.424 7.637 0.787 RESID 35 (A): N 122.308 122.308 123.088 -0.780 RESID 35 (A): HA 3.993 3.993 4.059 -0.066 RESID 35 (A): CA 55.704 55.704 55.141 0.563 RESID 35 (A): CB 18.446 18.446 18.359 0.087 RESID 35 (A): H 8.646 8.646 7.890 0.756 RESID 36 (L): N 118.240 118.240 119.921 -1.681 RESID 36 (L): HA 4.058 4.058 4.211 -0.153 RESID 36 (L): CA 58.078 58.078 57.709 0.369 RESID 36 (L): CB 42.030 42.030 40.852 1.178 RESID 36 (L): H 8.442 8.442 8.349 0.093 RESID 37 (L): N 117.383 117.383 119.936 -2.553 RESID 37 (L): HA 4.088 4.088 3.919 0.169 RESID 37 (L): CA 57.666 57.666 58.601 -0.935 RESID 37 (L): CB 42.103 42.103 41.511 0.592 RESID 37 (L): H 8.499 8.499 8.124 0.375 RESID 38 (S): N 113.837 113.837 115.577 -1.740 RESID 38 (S): HA 4.235 4.235 4.022 0.213 RESID 38 (S): CA 61.318 61.318 61.807 -0.489 RESID 38 (S): CB 63.438 63.438 62.531 0.907 RESID 38 (S): H 8.155 8.155 8.718 -0.563 RESID 39 (H): N 119.819 119.819 122.131 -2.312 RESID 39 (H): HA 4.777 4.777 4.313 0.464 RESID 39 (H): CA 57.311 57.311 60.178 -2.867 RESID 39 (H): CB 30.793 30.793 29.707 1.086 RESID 39 (H): H 8.017 8.017 8.135 -0.118 RESID 40 (R): N 119.165 119.165 119.914 -0.749 RESID 40 (R): CA 58.769 58.769 59.952 -1.183 RESID 40 (R): H 7.785 7.785 8.449 -0.664 RESID 41 (R): N 119.761 119.761 118.946 0.815 RESID 41 (R): HA 4.116 4.116 4.053 0.063 RESID 41 (R): CA 58.911 58.911 59.177 -0.266 RESID 41 (R): CB 29.575 29.575 29.891 -0.316 RESID 41 (R): H 8.358 8.358 8.005 0.353 RESID 42 (A): N 121.554 121.554 122.253 -0.699 RESID 42 (A): HA 4.204 4.204 4.085 0.119 RESID 42 (A): CA 54.191 54.191 55.048 -0.857 RESID 42 (A): CB 18.529 18.529 18.179 0.350 RESID 42 (A): H 8.098 8.098 7.815 0.283 RESID 43 (L): N 117.383 117.383 119.583 -2.200 RESID 43 (L): HA 4.061 4.061 4.034 0.027 RESID 43 (L): CA 57.311 57.311 57.923 -0.612 RESID 43 (L): CB 42.485 42.485 41.788 0.697 RESID 43 (L): H 7.986 7.986 7.725 0.261 RESID 44 (K): N 118.908 118.908 119.096 -0.188 RESID 44 (K): HA 4.043 4.043 3.900 0.143 RESID 44 (K): CA 59.902 59.902 59.609 0.293 RESID 44 (K): CB 32.630 32.630 32.369 0.261 RESID 44 (K): H 8.258 8.258 8.150 0.108 RESID 45 (Q): N 115.858 115.858 119.131 -3.273 RESID 45 (Q): HA 4.122 4.122 4.395 -0.273 RESID 45 (Q): CA 57.393 57.393 58.304 -0.911 RESID 45 (Q): CB 28.647 28.647 28.892 -0.245 RESID 45 (Q): H 7.764 7.764 8.056 -0.292 RESID 46 (K): N 117.155 117.155 117.697 -0.542 RESID 46 (K): HA 4.177 4.177 4.143 0.034 RESID 46 (K): CA 57.133 57.133 58.664 -1.531 RESID 46 (K): CB 33.007 33.007 32.999 0.008 RESID 46 (K): H 7.620 7.620 7.800 -0.180 RESID 47 (I): N 116.662 116.662 116.805 -0.143 RESID 47 (I): HA 3.747 3.747 4.244 -0.497 RESID 47 (I): CA 62.689 62.689 62.181 0.508 RESID 47 (I): CB 38.674 38.674 41.942 -3.268 RESID 47 (I): H 7.570 7.570 7.653 -0.083 RESID 48 (W): N 118.880 118.880 122.370 -3.490 RESID 48 (W): HA 4.996 4.996 5.055 -0.059 RESID 48 (W): CA 55.593 55.593 54.572 1.020 RESID 48 (W): CB 28.793 28.793 31.266 -2.473 RESID 48 (W): H 8.001 8.001 8.286 -0.285 N HA C CA CB H RESID 4 (P): ----- 0.003 ----- 0.055 0.054 ----- RESID 5 (V): -4.751 -0.293 ----- 1.561 -0.206 0.213 RESID 6 (S): 1.778 -0.135 ----- 0.392 2.451 -0.107 RESID 7 (L): 1.762 0.142 ----- -0.288 0.371 0.945 RESID 8 (L): -3.599 -0.248 ----- 0.352 0.038 -0.184 RESID 9 (T): 0.759 ----- ----- 0.443 0.254 -0.017 RESID 10 (P): ----- -0.027 ----- -0.288 0.123 ----- RESID 11 (S): 1.681 -0.020 ----- -0.036 1.145 -0.094 RESID 12 (D): -0.250 -0.191 ----- 1.141 -0.944 0.274 RESID 13 (L): -3.096 0.083 ----- -1.109 3.442 0.152 RESID 14 (D): -1.410 ----- ----- 1.502 -0.237 -0.164 RESID 15 (P): ----- -0.116 ----- 0.777 0.298 ----- RESID 16 (L): 3.114 0.089 ----- 0.846 -0.128 0.821 RESID 17 (I): 2.597 -0.072 ----- -0.359 -0.726 0.264 RESID 18 (L): 0.226 -0.069 ----- 0.404 0.025 0.404 RESID 19 (T): -1.194 0.222 ----- 1.193 -1.436 0.265 RESID 20 (L): -2.069 -0.291 ----- 0.923 0.774 0.654 RESID 21 (S): -1.073 -0.238 ----- 2.376 0.006 0.139 RESID 22 (L): -2.138 -0.019 ----- -0.145 -0.438 -0.179 RESID 23 (I): 2.068 -0.248 ----- 1.394 -0.208 0.478 RESID 24 (L): -3.273 -0.224 ----- 0.381 0.090 0.608 RESID 25 (V): -1.838 0.729 ----- 0.789 0.638 -0.328 RESID 26 (V): -1.793 -0.283 ----- 0.767 -0.395 0.514 RESID 27 (I): 1.447 -0.178 ----- 1.059 0.007 0.720 RESID 28 (L): -2.415 0.002 ----- 0.455 0.680 0.529 RESID 29 (V): 3.131 -0.163 ----- 0.662 -0.247 0.779 RESID 30 (L): -0.708 -0.026 ----- 0.989 -0.263 0.584 RESID 31 (L): -1.854 -0.098 ----- 0.338 0.992 0.408 RESID 32 (T): 3.175 0.330 ----- 1.943 -1.091 0.281 RESID 33 (V): -2.254 -0.122 ----- 0.976 -0.154 0.231 RESID 34 (L): -1.461 0.002 ----- 0.407 0.350 0.787 RESID 35 (A): -0.780 -0.066 ----- 0.563 0.087 0.756 RESID 36 (L): -1.681 -0.153 ----- 0.369 1.178 0.093 RESID 37 (L): -2.553 0.169 ----- -0.935 0.592 0.375 RESID 38 (S): -1.740 0.213 ----- -0.489 0.907 -0.563 RESID 39 (H): -2.312 0.464 ----- -2.867 1.086 -0.118 RESID 40 (R): -0.749 ----- ----- -1.183 ----- -0.664 RESID 41 (R): 0.815 0.063 ----- -0.266 -0.316 0.353 RESID 42 (A): -0.699 0.119 ----- -0.857 0.350 0.283 RESID 43 (L): -2.200 0.027 ----- -0.612 0.697 0.261 RESID 44 (K): -0.188 0.143 ----- 0.293 0.261 0.108 RESID 45 (Q): -3.273 -0.273 ----- -0.911 -0.245 -0.292 RESID 46 (K): -0.542 0.034 ----- -1.531 0.008 -0.180 RESID 47 (I): -0.143 -0.497 ----- 0.508 -3.268 -0.083 RESID 48 (W): -3.490 -0.059 ----- 1.020 -2.473 -0.285 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 42 Average Difference: 0.785 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 42 Average Difference: 0.030 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 45 Average Difference: -0.289 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 45 Average Difference: -0.063 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 42 Average Difference: -0.215 +/- 0.391 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.873 -0.410 RESID 4 (P): HA 4.442 4.442 4.490 -0.048 RESID 4 (P): CA 63.352 63.352 64.080 -0.728 RESID 4 (P): CB 31.915 31.915 31.653 0.262 RESID 5 (V): N 119.530 119.530 116.855 2.675 RESID 5 (V): HA 4.065 4.065 4.162 -0.097 RESID 5 (V): CA 62.546 62.546 62.428 0.118 RESID 5 (V): CB 32.452 32.452 32.474 -0.022 RESID 5 (V): H 8.193 8.193 7.515 0.678 RESID 6 (S): N 118.536 118.536 115.368 3.168 RESID 6 (S): HA 4.474 4.474 4.176 0.298 RESID 6 (S): CA 58.259 58.259 60.222 -1.963 RESID 6 (S): CB 64.180 64.180 63.187 0.993 RESID 6 (S): H 8.246 8.246 7.601 0.645 RESID 7 (L): N 124.072 124.072 121.392 2.680 RESID 7 (L): HA 4.268 4.268 4.051 0.217 RESID 7 (L): CA 55.879 55.879 56.180 -0.301 RESID 7 (L): CB 42.888 42.888 42.215 0.673 RESID 7 (L): H 8.428 8.428 7.794 0.634 RESID 8 (L): N 118.780 118.780 116.093 2.687 RESID 8 (L): HA 4.384 4.384 4.010 0.374 RESID 8 (L): CA 54.808 54.808 55.235 -0.427 RESID 8 (L): CB 42.968 42.968 41.542 1.426 RESID 8 (L): H 7.911 7.911 8.664 -0.753 RESID 9 (T): N 114.528 114.528 114.644 -0.116 RESID 9 (T): CA 59.552 59.552 63.772 -4.220 RESID 9 (T): CB 69.588 69.588 69.730 -0.142 RESID 9 (T): H 8.030 8.030 7.556 0.474 RESID 10 (P): HA 4.369 4.369 4.330 0.039 RESID 10 (P): CA 64.206 64.206 64.894 -0.688 RESID 10 (P): CB 31.927 31.927 31.980 -0.053 RESID 11 (S): N 113.430 113.430 113.707 -0.277 RESID 11 (S): HA 4.293 4.293 4.269 0.024 RESID 11 (S): CA 59.677 59.677 60.204 -0.527 RESID 11 (S): CB 63.851 63.851 62.973 0.878 RESID 11 (S): H 8.217 8.217 7.956 0.261 RESID 12 (D): N 120.212 120.212 121.333 -1.121 RESID 12 (D): HA 4.626 4.626 4.825 -0.199 RESID 12 (D): CA 54.709 54.709 53.122 1.587 RESID 12 (D): CB 41.453 41.453 41.894 -0.441 RESID 12 (D): H 8.122 8.122 7.598 0.524 RESID 13 (L): N 120.144 120.144 122.766 -2.622 RESID 13 (L): HA 4.336 4.336 4.188 0.148 RESID 13 (L): CA 54.588 54.588 55.481 -0.893 RESID 13 (L): CB 43.298 43.298 39.694 3.604 RESID 13 (L): H 7.719 7.719 7.634 0.085 RESID 14 (D): N 123.659 123.659 126.516 -2.857 RESID 14 (D): CA 53.538 53.538 52.057 1.481 RESID 14 (D): CB 43.171 43.171 42.336 0.835 RESID 14 (D): H 8.289 8.289 8.637 -0.348 RESID 15 (P): HA 4.252 4.252 4.246 0.006 RESID 15 (P): CA 65.531 65.531 64.985 0.546 RESID 15 (P): CB 32.324 32.324 31.737 0.587 RESID 16 (L): N 120.965 120.965 113.854 7.111 RESID 16 (L): HA 4.175 4.175 4.260 -0.085 RESID 16 (L): CA 58.452 58.452 56.953 1.499 RESID 16 (L): CB 41.335 41.335 41.251 0.084 RESID 16 (L): H 8.639 8.639 7.653 0.986 RESID 17 (I): N 118.865 118.865 121.185 -2.320 RESID 17 (I): HA 3.706 3.706 3.786 -0.080 RESID 17 (I): CA 64.333 64.333 62.944 1.389 RESID 17 (I): CB 36.708 36.708 36.888 -0.180 RESID 17 (I): H 7.831 7.831 7.999 -0.168 RESID 18 (L): N 121.654 121.654 120.157 1.497 RESID 18 (L): HA 4.003 4.003 3.914 0.089 RESID 18 (L): CA 58.669 58.669 58.576 0.093 RESID 18 (L): CB 41.728 41.728 41.645 0.083 RESID 18 (L): H 8.229 8.229 7.701 0.528 RESID 19 (T): N 115.361 115.361 115.279 0.082 RESID 19 (T): HA 4.252 4.252 4.014 0.238 RESID 19 (T): CA 68.380 68.380 66.987 1.393 RESID 19 (T): CB 67.094 67.094 68.431 -1.337 RESID 19 (T): H 7.951 7.951 7.841 0.110 RESID 20 (L): N 119.190 119.190 121.451 -2.261 RESID 20 (L): HA 3.962 3.962 4.155 -0.193 RESID 20 (L): CA 58.313 58.313 57.271 1.042 RESID 20 (L): CB 41.808 41.808 41.853 -0.045 RESID 20 (L): H 8.334 8.334 7.683 0.651 RESID 21 (S): N 114.597 114.597 115.830 -1.233 RESID 21 (S): HA 4.027 4.027 4.214 -0.187 RESID 21 (S): CA 63.605 63.605 61.948 1.657 RESID 21 (S): CB 63.022 63.022 63.308 -0.286 RESID 21 (S): H 8.195 8.195 8.561 -0.366 RESID 22 (L): N 120.987 120.987 122.711 -1.724 RESID 22 (L): HA 3.996 3.996 4.006 -0.010 RESID 22 (L): CA 58.134 58.134 58.242 -0.108 RESID 22 (L): CB 41.602 41.602 41.343 0.260 RESID 22 (L): H 7.881 7.881 8.151 -0.270 RESID 23 (I): N 118.022 118.022 115.686 2.336 RESID 23 (I): HA 3.480 3.480 3.673 -0.193 RESID 23 (I): CA 65.768 65.768 64.606 1.162 RESID 23 (I): CB 37.263 37.263 37.322 -0.059 RESID 23 (I): H 7.987 7.987 7.437 0.550 RESID 24 (L): N 118.701 118.701 121.790 -3.089 RESID 24 (L): HA 3.925 3.925 4.121 -0.196 RESID 24 (L): CA 58.586 58.586 58.160 0.425 RESID 24 (L): CB 41.621 41.621 41.506 0.115 RESID 24 (L): H 8.174 8.174 7.606 0.568 RESID 25 (V): N 117.708 117.708 119.477 -1.769 RESID 25 (V): HA 4.427 4.427 3.689 0.738 RESID 25 (V): CA 67.708 67.708 66.921 0.787 RESID 25 (V): CB 31.539 31.539 30.943 0.596 RESID 25 (V): H 8.118 8.118 8.517 -0.399 RESID 26 (V): N 118.872 118.872 121.049 -2.177 RESID 26 (V): HA 3.373 3.373 3.664 -0.291 RESID 26 (V): CA 67.852 67.852 66.979 0.873 RESID 26 (V): CB 30.970 30.970 31.359 -0.389 RESID 26 (V): H 8.140 8.140 7.955 0.185 RESID 27 (I): N 118.715 118.715 117.352 1.363 RESID 27 (I): HA 3.527 3.527 3.702 -0.175 RESID 27 (I): CA 65.922 65.922 64.970 0.952 RESID 27 (I): CB 37.327 37.327 37.252 0.075 RESID 27 (I): H 8.336 8.336 7.675 0.661 RESID 28 (L): N 119.343 119.343 121.917 -2.574 RESID 28 (L): HA 3.981 3.981 3.964 0.017 RESID 28 (L): CA 58.626 58.626 58.161 0.465 RESID 28 (L): CB 41.415 41.415 40.640 0.775 RESID 28 (L): H 8.494 8.494 7.793 0.701 RESID 29 (V): N 121.451 121.451 118.392 3.059 RESID 29 (V): HA 3.464 3.464 3.745 -0.281 RESID 29 (V): CA 67.682 67.682 66.095 1.587 RESID 29 (V): CB 31.172 31.172 31.125 0.047 RESID 29 (V): H 8.696 8.696 7.954 0.742 RESID 30 (L): N 119.811 119.811 120.879 -1.068 RESID 30 (L): HA 3.901 3.901 3.868 0.033 RESID 30 (L): CA 58.783 58.783 58.336 0.447 RESID 30 (L): CB 41.515 41.515 41.819 -0.304 RESID 30 (L): H 8.534 8.534 7.780 0.754 RESID 31 (L): N 117.365 117.365 117.902 -0.537 RESID 31 (L): HA 3.946 3.946 3.899 0.047 RESID 31 (L): CA 58.443 58.443 58.613 -0.170 RESID 31 (L): CB 41.802 41.802 41.651 0.151 RESID 31 (L): H 8.770 8.770 7.960 0.810 RESID 32 (T): N 116.494 116.494 113.545 2.949 RESID 32 (T): HA 4.311 4.311 3.882 0.429 RESID 32 (T): CA 68.534 68.534 66.142 2.392 RESID 32 (T): CB 67.727 67.727 68.557 -0.830 RESID 32 (T): H 8.016 8.016 7.765 0.251 RESID 33 (V): N 120.644 120.644 122.336 -1.692 RESID 33 (V): HA 3.499 3.499 3.713 -0.214 RESID 33 (V): CA 67.605 67.605 66.517 1.088 RESID 33 (V): CB 31.468 31.468 31.133 0.335 RESID 33 (V): H 8.430 8.430 8.245 0.185 RESID 34 (L): N 118.815 118.815 120.695 -1.880 RESID 34 (L): HA 3.994 3.994 3.914 0.080 RESID 34 (L): CA 58.433 58.433 58.413 0.019 RESID 34 (L): CB 41.543 41.543 41.085 0.458 RESID 34 (L): H 8.424 8.424 7.571 0.853 RESID 35 (A): N 122.308 122.308 122.560 -0.252 RESID 35 (A): HA 3.993 3.993 4.001 -0.008 RESID 35 (A): CA 55.704 55.704 55.319 0.385 RESID 35 (A): CB 18.446 18.446 18.123 0.323 RESID 35 (A): H 8.646 8.646 8.031 0.615 RESID 36 (L): N 118.240 118.240 119.572 -1.332 RESID 36 (L): HA 4.058 4.058 4.008 0.050 RESID 36 (L): CA 58.078 58.078 57.806 0.272 RESID 36 (L): CB 42.030 42.030 40.917 1.113 RESID 36 (L): H 8.442 8.442 8.208 0.234 RESID 37 (L): N 117.383 117.383 120.047 -2.664 RESID 37 (L): HA 4.088 4.088 3.942 0.146 RESID 37 (L): CA 57.666 57.666 58.539 -0.873 RESID 37 (L): CB 42.103 42.103 41.318 0.785 RESID 37 (L): H 8.499 8.499 8.434 0.065 RESID 38 (S): N 113.837 113.837 114.729 -0.892 RESID 38 (S): HA 4.235 4.235 4.104 0.131 RESID 38 (S): CA 61.318 61.318 61.781 -0.463 RESID 38 (S): CB 63.438 63.438 63.001 0.437 RESID 38 (S): H 8.155 8.155 8.534 -0.379 RESID 39 (H): N 119.819 119.819 120.577 -0.758 RESID 39 (H): HA 4.777 4.777 4.399 0.378 RESID 39 (H): CA 57.311 57.311 59.450 -2.139 RESID 39 (H): CB 30.793 30.793 29.829 0.964 RESID 39 (H): H 8.017 8.017 8.242 -0.225 RESID 40 (R): N 119.165 119.165 120.112 -0.947 RESID 40 (R): CA 58.769 58.769 59.856 -1.087 RESID 40 (R): H 7.785 7.785 8.660 -0.875 RESID 41 (R): N 119.761 119.761 118.968 0.793 RESID 41 (R): HA 4.116 4.116 4.075 0.041 RESID 41 (R): CA 58.911 58.911 59.133 -0.222 RESID 41 (R): CB 29.575 29.575 30.106 -0.531 RESID 41 (R): H 8.358 8.358 8.117 0.241 RESID 42 (A): N 121.554 121.554 122.375 -0.821 RESID 42 (A): HA 4.204 4.204 4.057 0.147 RESID 42 (A): CA 54.191 54.191 54.956 -0.765 RESID 42 (A): CB 18.529 18.529 18.201 0.328 RESID 42 (A): H 8.098 8.098 7.766 0.332 RESID 43 (L): N 117.383 117.383 119.202 -1.819 RESID 43 (L): HA 4.061 4.061 4.035 0.026 RESID 43 (L): CA 57.311 57.311 57.847 -0.536 RESID 43 (L): CB 42.485 42.485 41.843 0.642 RESID 43 (L): H 7.986 7.986 8.215 -0.229 RESID 44 (K): N 118.908 118.908 118.519 0.389 RESID 44 (K): HA 4.043 4.043 3.952 0.091 RESID 44 (K): CA 59.902 59.902 59.671 0.231 RESID 44 (K): CB 32.630 32.630 32.190 0.440 RESID 44 (K): H 8.258 8.258 8.006 0.252 RESID 45 (Q): N 115.858 115.858 119.215 -3.357 RESID 45 (Q): HA 4.122 4.122 4.382 -0.260 RESID 45 (Q): CA 57.393 57.393 58.212 -0.819 RESID 45 (Q): CB 28.647 28.647 28.993 -0.346 RESID 45 (Q): H 7.764 7.764 7.774 -0.010 RESID 46 (K): N 117.155 117.155 117.861 -0.706 RESID 46 (K): HA 4.177 4.177 4.109 0.068 RESID 46 (K): CA 57.133 57.133 58.947 -1.814 RESID 46 (K): CB 33.007 33.007 32.854 0.153 RESID 46 (K): H 7.620 7.620 7.761 -0.141 RESID 47 (I): N 116.662 116.662 116.226 0.436 RESID 47 (I): HA 3.747 3.747 4.255 -0.508 RESID 47 (I): CA 62.689 62.689 62.157 0.532 RESID 47 (I): CB 38.674 38.674 41.713 -3.039 RESID 47 (I): H 7.570 7.570 7.648 -0.078 RESID 48 (W): N 118.880 118.880 122.493 -3.613 RESID 48 (W): HA 4.996 4.996 5.056 -0.060 RESID 48 (W): CA 55.593 55.593 54.509 1.084 RESID 48 (W): CB 28.793 28.793 30.983 -2.190 RESID 48 (W): H 8.001 8.001 8.071 -0.070 N HA C CA CB H RESID 4 (P): ----- -0.048 ----- -0.728 0.262 ----- RESID 5 (V): 2.675 -0.097 ----- 0.118 -0.022 0.678 RESID 6 (S): 3.168 0.298 ----- -1.963 0.993 0.645 RESID 7 (L): 2.680 0.217 ----- -0.301 0.673 0.634 RESID 8 (L): 2.687 0.374 ----- -0.427 1.426 -0.753 RESID 9 (T): -0.116 ----- ----- -4.220 -0.142 0.474 RESID 10 (P): ----- 0.039 ----- -0.688 -0.053 ----- RESID 11 (S): -0.277 0.024 ----- -0.527 0.878 0.261 RESID 12 (D): -1.121 -0.199 ----- 1.587 -0.441 0.524 RESID 13 (L): -2.622 0.148 ----- -0.893 3.604 0.085 RESID 14 (D): -2.857 ----- ----- 1.481 0.835 -0.348 RESID 15 (P): ----- 0.006 ----- 0.546 0.587 ----- RESID 16 (L): 7.111 -0.085 ----- 1.499 0.084 0.986 RESID 17 (I): -2.320 -0.080 ----- 1.389 -0.180 -0.168 RESID 18 (L): 1.497 0.089 ----- 0.093 0.083 0.528 RESID 19 (T): 0.082 0.238 ----- 1.393 -1.337 0.110 RESID 20 (L): -2.261 -0.193 ----- 1.042 -0.045 0.651 RESID 21 (S): -1.233 -0.187 ----- 1.657 -0.286 -0.366 RESID 22 (L): -1.724 -0.010 ----- -0.108 0.260 -0.270 RESID 23 (I): 2.336 -0.193 ----- 1.162 -0.059 0.550 RESID 24 (L): -3.089 -0.196 ----- 0.425 0.115 0.568 RESID 25 (V): -1.769 0.738 ----- 0.787 0.596 -0.399 RESID 26 (V): -2.177 -0.291 ----- 0.873 -0.389 0.185 RESID 27 (I): 1.363 -0.175 ----- 0.952 0.075 0.661 RESID 28 (L): -2.574 0.017 ----- 0.465 0.775 0.701 RESID 29 (V): 3.059 -0.281 ----- 1.587 0.047 0.742 RESID 30 (L): -1.068 0.033 ----- 0.447 -0.304 0.754 RESID 31 (L): -0.537 0.047 ----- -0.170 0.151 0.810 RESID 32 (T): 2.949 0.429 ----- 2.392 -0.830 0.251 RESID 33 (V): -1.692 -0.214 ----- 1.088 0.335 0.185 RESID 34 (L): -1.880 0.080 ----- 0.019 0.458 0.853 RESID 35 (A): -0.252 -0.008 ----- 0.385 0.323 0.615 RESID 36 (L): -1.332 0.050 ----- 0.272 1.113 0.234 RESID 37 (L): -2.664 0.146 ----- -0.873 0.785 0.065 RESID 38 (S): -0.892 0.131 ----- -0.463 0.437 -0.379 RESID 39 (H): -0.758 0.378 ----- -2.139 0.964 -0.225 RESID 40 (R): -0.947 ----- ----- -1.087 ----- -0.875 RESID 41 (R): 0.793 0.041 ----- -0.222 -0.531 0.241 RESID 42 (A): -0.821 0.147 ----- -0.765 0.328 0.332 RESID 43 (L): -1.819 0.026 ----- -0.536 0.642 -0.229 RESID 44 (K): 0.389 0.091 ----- 0.231 0.440 0.252 RESID 45 (Q): -3.357 -0.260 ----- -0.819 -0.346 -0.010 RESID 46 (K): -0.706 0.068 ----- -1.814 0.153 -0.141 RESID 47 (I): 0.436 -0.508 ----- 0.532 -3.039 -0.078 RESID 48 (W): -3.613 -0.060 ----- 1.084 -2.190 -0.070 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 42 Average Difference: 0.363 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 42 Average Difference: -0.018 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 45 Average Difference: -0.106 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 45 Average Difference: -0.151 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 42 Average Difference: -0.221 +/- 0.455 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.357 -0.894 RESID 4 (P): HA 4.442 4.442 4.297 0.145 RESID 4 (P): CA 63.352 63.352 64.782 -1.431 RESID 4 (P): CB 31.915 31.915 31.061 0.854 RESID 5 (V): N 119.530 119.530 111.556 7.974 RESID 5 (V): HA 4.065 4.065 4.356 -0.291 RESID 5 (V): CA 62.546 62.546 61.682 0.864 RESID 5 (V): CB 32.452 32.452 32.533 -0.081 RESID 5 (V): H 8.193 8.193 7.197 0.996 RESID 6 (S): N 118.536 118.536 112.455 6.081 RESID 6 (S): HA 4.474 4.474 3.989 0.485 RESID 6 (S): CA 58.259 58.259 59.650 -1.391 RESID 6 (S): CB 64.180 64.180 61.858 2.322 RESID 6 (S): H 8.246 8.246 8.194 0.052 RESID 7 (L): N 124.072 124.072 123.218 0.854 RESID 7 (L): HA 4.268 4.268 4.510 -0.242 RESID 7 (L): CA 55.879 55.879 54.026 1.853 RESID 7 (L): CB 42.888 42.888 43.813 -0.925 RESID 7 (L): H 8.428 8.428 8.133 0.295 RESID 8 (L): N 118.780 118.780 121.038 -2.258 RESID 8 (L): HA 4.384 4.384 4.056 0.328 RESID 8 (L): CA 54.808 54.808 55.558 -0.750 RESID 8 (L): CB 42.968 42.968 41.898 1.070 RESID 8 (L): H 7.911 7.911 8.387 -0.476 RESID 9 (T): N 114.528 114.528 113.128 1.400 RESID 9 (T): CA 59.552 59.552 59.236 0.316 RESID 9 (T): CB 69.588 69.588 69.275 0.313 RESID 9 (T): H 8.030 8.030 7.938 0.092 RESID 10 (P): HA 4.369 4.369 4.333 0.036 RESID 10 (P): CA 64.206 64.206 64.642 -0.436 RESID 10 (P): CB 31.927 31.927 31.518 0.409 RESID 11 (S): N 113.430 113.430 111.899 1.531 RESID 11 (S): HA 4.293 4.293 4.244 0.049 RESID 11 (S): CA 59.677 59.677 60.215 -0.539 RESID 11 (S): CB 63.851 63.851 62.641 1.210 RESID 11 (S): H 8.217 8.217 8.262 -0.045 RESID 12 (D): N 120.212 120.212 120.524 -0.312 RESID 12 (D): HA 4.626 4.626 4.822 -0.196 RESID 12 (D): CA 54.709 54.709 53.381 1.328 RESID 12 (D): CB 41.453 41.453 41.914 -0.461 RESID 12 (D): H 8.122 8.122 7.615 0.507 RESID 13 (L): N 120.144 120.144 122.899 -2.755 RESID 13 (L): HA 4.336 4.336 4.190 0.146 RESID 13 (L): CA 54.588 54.588 55.631 -1.043 RESID 13 (L): CB 43.298 43.298 39.864 3.433 RESID 13 (L): H 7.719 7.719 7.633 0.086 RESID 14 (D): N 123.659 123.659 126.806 -3.147 RESID 14 (D): CA 53.538 53.538 52.061 1.477 RESID 14 (D): CB 43.171 43.171 42.506 0.665 RESID 14 (D): H 8.289 8.289 8.439 -0.150 RESID 15 (P): HA 4.252 4.252 4.449 -0.197 RESID 15 (P): CA 65.531 65.531 64.053 1.478 RESID 15 (P): CB 32.324 32.324 32.238 0.086 RESID 16 (L): N 120.965 120.965 119.951 1.014 RESID 16 (L): HA 4.175 4.175 4.045 0.130 RESID 16 (L): CA 58.452 58.452 57.815 0.637 RESID 16 (L): CB 41.335 41.335 41.274 0.061 RESID 16 (L): H 8.639 8.639 8.035 0.604 RESID 17 (I): N 118.865 118.865 114.279 4.586 RESID 17 (I): HA 3.706 3.706 3.777 -0.071 RESID 17 (I): CA 64.333 64.333 64.201 0.132 RESID 17 (I): CB 36.708 36.708 36.949 -0.241 RESID 17 (I): H 7.831 7.831 7.829 0.002 RESID 18 (L): N 121.654 121.654 120.832 0.822 RESID 18 (L): HA 4.003 4.003 4.045 -0.042 RESID 18 (L): CA 58.669 58.669 58.674 -0.005 RESID 18 (L): CB 41.728 41.728 41.753 -0.025 RESID 18 (L): H 8.229 8.229 7.916 0.313 RESID 19 (T): N 115.361 115.361 115.753 -0.392 RESID 19 (T): HA 4.252 4.252 4.054 0.198 RESID 19 (T): CA 68.380 68.380 66.085 2.295 RESID 19 (T): CB 67.094 67.094 68.440 -1.346 RESID 19 (T): H 7.951 7.951 7.599 0.352 RESID 20 (L): N 119.190 119.190 122.244 -3.054 RESID 20 (L): HA 3.962 3.962 4.049 -0.087 RESID 20 (L): CA 58.313 58.313 57.800 0.513 RESID 20 (L): CB 41.808 41.808 41.901 -0.093 RESID 20 (L): H 8.334 8.334 7.544 0.790 RESID 21 (S): N 114.597 114.597 115.185 -0.588 RESID 21 (S): HA 4.027 4.027 4.184 -0.157 RESID 21 (S): CA 63.605 63.605 61.758 1.847 RESID 21 (S): CB 63.022 63.022 63.147 -0.125 RESID 21 (S): H 8.195 8.195 8.409 -0.214 RESID 22 (L): N 120.987 120.987 122.332 -1.345 RESID 22 (L): HA 3.996 3.996 4.002 -0.006 RESID 22 (L): CA 58.134 58.134 58.144 -0.010 RESID 22 (L): CB 41.602 41.602 41.366 0.236 RESID 22 (L): H 7.881 7.881 7.727 0.154 RESID 23 (I): N 118.022 118.022 115.659 2.363 RESID 23 (I): HA 3.480 3.480 3.703 -0.223 RESID 23 (I): CA 65.768 65.768 64.727 1.041 RESID 23 (I): CB 37.263 37.263 37.339 -0.076 RESID 23 (I): H 7.987 7.987 7.483 0.504 RESID 24 (L): N 118.701 118.701 122.243 -3.542 RESID 24 (L): HA 3.925 3.925 4.088 -0.163 RESID 24 (L): CA 58.586 58.586 58.066 0.520 RESID 24 (L): CB 41.621 41.621 40.679 0.942 RESID 24 (L): H 8.174 8.174 7.738 0.436 RESID 25 (V): N 117.708 117.708 119.058 -1.350 RESID 25 (V): HA 4.427 4.427 3.774 0.653 RESID 25 (V): CA 67.708 67.708 65.649 2.059 RESID 25 (V): CB 31.539 31.539 30.693 0.846 RESID 25 (V): H 8.118 8.118 8.488 -0.370 RESID 26 (V): N 118.872 118.872 121.159 -2.287 RESID 26 (V): HA 3.373 3.373 3.746 -0.373 RESID 26 (V): CA 67.852 67.852 66.201 1.651 RESID 26 (V): CB 30.970 30.970 31.118 -0.148 RESID 26 (V): H 8.140 8.140 7.943 0.197 RESID 27 (I): N 118.715 118.715 120.875 -2.160 RESID 27 (I): HA 3.527 3.527 3.764 -0.237 RESID 27 (I): CA 65.922 65.922 64.170 1.752 RESID 27 (I): CB 37.327 37.327 37.087 0.240 RESID 27 (I): H 8.336 8.336 8.409 -0.073 RESID 28 (L): N 119.343 119.343 120.655 -1.312 RESID 28 (L): HA 3.981 3.981 3.955 0.026 RESID 28 (L): CA 58.626 58.626 58.440 0.186 RESID 28 (L): CB 41.415 41.415 40.939 0.476 RESID 28 (L): H 8.494 8.494 7.621 0.873 RESID 29 (V): N 121.451 121.451 118.495 2.956 RESID 29 (V): HA 3.464 3.464 3.617 -0.153 RESID 29 (V): CA 67.682 67.682 66.534 1.148 RESID 29 (V): CB 31.172 31.172 31.742 -0.570 RESID 29 (V): H 8.696 8.696 7.550 1.146 RESID 30 (L): N 119.811 119.811 120.560 -0.749 RESID 30 (L): HA 3.901 3.901 3.993 -0.092 RESID 30 (L): CA 58.783 58.783 57.811 0.972 RESID 30 (L): CB 41.515 41.515 41.853 -0.338 RESID 30 (L): H 8.534 8.534 8.204 0.330 RESID 31 (L): N 117.365 117.365 119.578 -2.213 RESID 31 (L): HA 3.946 3.946 4.029 -0.083 RESID 31 (L): CA 58.443 58.443 58.137 0.306 RESID 31 (L): CB 41.802 41.802 41.324 0.478 RESID 31 (L): H 8.770 8.770 8.288 0.482 RESID 32 (T): N 116.494 116.494 113.181 3.313 RESID 32 (T): HA 4.311 4.311 3.901 0.410 RESID 32 (T): CA 68.534 68.534 66.387 2.147 RESID 32 (T): CB 67.727 67.727 68.663 -0.936 RESID 32 (T): H 8.016 8.016 7.726 0.290 RESID 33 (V): N 120.644 120.644 121.814 -1.170 RESID 33 (V): HA 3.499 3.499 3.777 -0.278 RESID 33 (V): CA 67.605 67.605 66.619 0.986 RESID 33 (V): CB 31.468 31.468 31.015 0.453 RESID 33 (V): H 8.430 8.430 8.063 0.367 RESID 34 (L): N 118.815 118.815 121.061 -2.246 RESID 34 (L): HA 3.994 3.994 4.023 -0.029 RESID 34 (L): CA 58.433 58.433 57.950 0.483 RESID 34 (L): CB 41.543 41.543 41.092 0.451 RESID 34 (L): H 8.424 8.424 7.590 0.834 RESID 35 (A): N 122.308 122.308 122.803 -0.495 RESID 35 (A): HA 3.993 3.993 4.041 -0.048 RESID 35 (A): CA 55.704 55.704 55.050 0.654 RESID 35 (A): CB 18.446 18.446 18.235 0.211 RESID 35 (A): H 8.646 8.646 7.936 0.710 RESID 36 (L): N 118.240 118.240 119.777 -1.537 RESID 36 (L): HA 4.058 4.058 3.984 0.074 RESID 36 (L): CA 58.078 58.078 57.827 0.251 RESID 36 (L): CB 42.030 42.030 42.070 -0.040 RESID 36 (L): H 8.442 8.442 8.169 0.273 RESID 37 (L): N 117.383 117.383 119.400 -2.017 RESID 37 (L): HA 4.088 4.088 3.905 0.183 RESID 37 (L): CA 57.666 57.666 58.461 -0.795 RESID 37 (L): CB 42.103 42.103 41.481 0.622 RESID 37 (L): H 8.499 8.499 7.961 0.538 RESID 38 (S): N 113.837 113.837 115.035 -1.198 RESID 38 (S): HA 4.235 4.235 4.046 0.189 RESID 38 (S): CA 61.318 61.318 62.023 -0.705 RESID 38 (S): CB 63.438 63.438 62.910 0.527 RESID 38 (S): H 8.155 8.155 8.421 -0.266 RESID 39 (H): N 119.819 119.819 122.682 -2.863 RESID 39 (H): HA 4.777 4.777 4.359 0.418 RESID 39 (H): CA 57.311 57.311 59.415 -2.104 RESID 39 (H): CB 30.793 30.793 29.961 0.832 RESID 39 (H): H 8.017 8.017 8.074 -0.057 RESID 40 (R): N 119.165 119.165 119.505 -0.340 RESID 40 (R): CA 58.769 58.769 59.230 -0.461 RESID 40 (R): H 7.785 7.785 8.473 -0.688 RESID 41 (R): N 119.761 119.761 120.079 -0.318 RESID 41 (R): HA 4.116 4.116 4.060 0.056 RESID 41 (R): CA 58.911 58.911 59.343 -0.432 RESID 41 (R): CB 29.575 29.575 30.074 -0.499 RESID 41 (R): H 8.358 8.358 8.195 0.163 RESID 42 (A): N 121.554 121.554 122.088 -0.534 RESID 42 (A): HA 4.204 4.204 4.003 0.201 RESID 42 (A): CA 54.191 54.191 55.021 -0.830 RESID 42 (A): CB 18.529 18.529 18.349 0.180 RESID 42 (A): H 8.098 8.098 7.941 0.157 RESID 43 (L): N 117.383 117.383 119.361 -1.978 RESID 43 (L): HA 4.061 4.061 3.920 0.141 RESID 43 (L): CA 57.311 57.311 57.981 -0.670 RESID 43 (L): CB 42.485 42.485 41.626 0.859 RESID 43 (L): H 7.986 7.986 7.693 0.293 RESID 44 (K): N 118.908 118.908 118.475 0.433 RESID 44 (K): HA 4.043 4.043 3.940 0.103 RESID 44 (K): CA 59.902 59.902 59.573 0.329 RESID 44 (K): CB 32.630 32.630 32.256 0.374 RESID 44 (K): H 8.258 8.258 7.914 0.344 RESID 45 (Q): N 115.858 115.858 119.094 -3.236 RESID 45 (Q): HA 4.122 4.122 4.356 -0.234 RESID 45 (Q): CA 57.393 57.393 58.227 -0.834 RESID 45 (Q): CB 28.647 28.647 28.981 -0.334 RESID 45 (Q): H 7.764 7.764 7.758 0.006 RESID 46 (K): N 117.155 117.155 117.744 -0.589 RESID 46 (K): HA 4.177 4.177 4.120 0.057 RESID 46 (K): CA 57.133 57.133 58.975 -1.842 RESID 46 (K): CB 33.007 33.007 32.899 0.108 RESID 46 (K): H 7.620 7.620 7.969 -0.349 RESID 47 (I): N 116.662 116.662 116.643 0.019 RESID 47 (I): HA 3.747 3.747 4.192 -0.445 RESID 47 (I): CA 62.689 62.689 62.052 0.637 RESID 47 (I): CB 38.674 38.674 41.515 -2.841 RESID 47 (I): H 7.570 7.570 7.576 -0.006 RESID 48 (W): N 118.880 118.880 122.441 -3.561 RESID 48 (W): HA 4.996 4.996 5.093 -0.097 RESID 48 (W): CA 55.593 55.593 54.405 1.188 RESID 48 (W): CB 28.793 28.793 30.020 -1.227 RESID 48 (W): H 8.001 8.001 8.064 -0.063 N HA C CA CB H RESID 4 (P): ----- 0.145 ----- -1.431 0.854 ----- RESID 5 (V): 7.974 -0.291 ----- 0.864 -0.081 0.996 RESID 6 (S): 6.081 0.485 ----- -1.391 2.322 0.052 RESID 7 (L): 0.854 -0.242 ----- 1.853 -0.925 0.295 RESID 8 (L): -2.258 0.328 ----- -0.750 1.070 -0.476 RESID 9 (T): 1.400 ----- ----- 0.316 0.313 0.092 RESID 10 (P): ----- 0.036 ----- -0.436 0.409 ----- RESID 11 (S): 1.531 0.049 ----- -0.539 1.210 -0.045 RESID 12 (D): -0.312 -0.196 ----- 1.328 -0.461 0.507 RESID 13 (L): -2.755 0.146 ----- -1.043 3.433 0.086 RESID 14 (D): -3.147 ----- ----- 1.477 0.665 -0.150 RESID 15 (P): ----- -0.197 ----- 1.478 0.086 ----- RESID 16 (L): 1.014 0.130 ----- 0.637 0.061 0.604 RESID 17 (I): 4.586 -0.071 ----- 0.132 -0.241 0.002 RESID 18 (L): 0.822 -0.042 ----- -0.005 -0.025 0.313 RESID 19 (T): -0.392 0.198 ----- 2.295 -1.346 0.352 RESID 20 (L): -3.054 -0.087 ----- 0.513 -0.093 0.790 RESID 21 (S): -0.588 -0.157 ----- 1.847 -0.125 -0.214 RESID 22 (L): -1.345 -0.006 ----- -0.010 0.236 0.154 RESID 23 (I): 2.363 -0.223 ----- 1.041 -0.076 0.504 RESID 24 (L): -3.542 -0.163 ----- 0.520 0.942 0.436 RESID 25 (V): -1.350 0.653 ----- 2.059 0.846 -0.370 RESID 26 (V): -2.287 -0.373 ----- 1.651 -0.148 0.197 RESID 27 (I): -2.160 -0.237 ----- 1.752 0.240 -0.073 RESID 28 (L): -1.312 0.026 ----- 0.186 0.476 0.873 RESID 29 (V): 2.956 -0.153 ----- 1.148 -0.570 1.146 RESID 30 (L): -0.749 -0.092 ----- 0.972 -0.338 0.330 RESID 31 (L): -2.213 -0.083 ----- 0.306 0.478 0.482 RESID 32 (T): 3.313 0.410 ----- 2.147 -0.936 0.290 RESID 33 (V): -1.170 -0.278 ----- 0.986 0.453 0.367 RESID 34 (L): -2.246 -0.029 ----- 0.483 0.451 0.834 RESID 35 (A): -0.495 -0.048 ----- 0.654 0.211 0.710 RESID 36 (L): -1.537 0.074 ----- 0.251 -0.040 0.273 RESID 37 (L): -2.017 0.183 ----- -0.795 0.622 0.538 RESID 38 (S): -1.198 0.189 ----- -0.705 0.527 -0.266 RESID 39 (H): -2.863 0.418 ----- -2.104 0.832 -0.057 RESID 40 (R): -0.340 ----- ----- -0.461 ----- -0.688 RESID 41 (R): -0.318 0.056 ----- -0.432 -0.499 0.163 RESID 42 (A): -0.534 0.201 ----- -0.830 0.180 0.157 RESID 43 (L): -1.978 0.141 ----- -0.670 0.859 0.293 RESID 44 (K): 0.433 0.103 ----- 0.329 0.374 0.344 RESID 45 (Q): -3.236 -0.234 ----- -0.834 -0.334 0.006 RESID 46 (K): -0.589 0.057 ----- -1.842 0.108 -0.349 RESID 47 (I): 0.019 -0.445 ----- 0.637 -2.841 -0.006 RESID 48 (W): -3.561 -0.097 ----- 1.188 -1.227 -0.063 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 42 Average Difference: 0.386 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 42 Average Difference: -0.007 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 45 Average Difference: -0.328 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 45 Average Difference: -0.157 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 42 Average Difference: -0.224 +/- 0.399 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.238 -0.775 RESID 4 (P): HA 4.442 4.442 4.521 -0.079 RESID 4 (P): CA 63.352 63.352 62.829 0.523 RESID 4 (P): CB 31.915 31.915 31.492 0.423 RESID 5 (V): N 119.530 119.530 120.955 -1.425 RESID 5 (V): HA 4.065 4.065 3.887 0.178 RESID 5 (V): CA 62.546 62.546 64.047 -1.501 RESID 5 (V): CB 32.452 32.452 31.932 0.520 RESID 5 (V): H 8.193 8.193 7.855 0.338 RESID 6 (S): N 118.536 118.536 121.644 -3.108 RESID 6 (S): HA 4.474 4.474 4.179 0.295 RESID 6 (S): CA 58.259 58.259 59.768 -1.509 RESID 6 (S): CB 64.180 64.180 61.849 2.331 RESID 6 (S): H 8.246 8.246 8.857 -0.611 RESID 7 (L): N 124.072 124.072 118.662 5.410 RESID 7 (L): HA 4.268 4.268 4.503 -0.235 RESID 7 (L): CA 55.879 55.879 56.046 -0.167 RESID 7 (L): CB 42.888 42.888 44.099 -1.211 RESID 7 (L): H 8.428 8.428 7.788 0.640 RESID 8 (L): N 118.780 118.780 120.646 -1.866 RESID 8 (L): HA 4.384 4.384 4.604 -0.220 RESID 8 (L): CA 54.808 54.808 54.329 0.479 RESID 8 (L): CB 42.968 42.968 43.053 -0.086 RESID 8 (L): H 7.911 7.911 7.462 0.449 RESID 9 (T): N 114.528 114.528 117.127 -2.599 RESID 9 (T): CA 59.552 59.552 58.101 1.451 RESID 9 (T): CB 69.588 69.588 70.758 -1.170 RESID 9 (T): H 8.030 8.030 8.234 -0.204 RESID 10 (P): HA 4.369 4.369 4.326 0.043 RESID 10 (P): CA 64.206 64.206 64.907 -0.701 RESID 10 (P): CB 31.927 31.927 31.934 -0.007 RESID 11 (S): N 113.430 113.430 113.267 0.163 RESID 11 (S): HA 4.293 4.293 4.289 0.004 RESID 11 (S): CA 59.677 59.677 59.974 -0.297 RESID 11 (S): CB 63.851 63.851 63.085 0.766 RESID 11 (S): H 8.217 8.217 7.873 0.344 RESID 12 (D): N 120.212 120.212 121.505 -1.293 RESID 12 (D): HA 4.626 4.626 4.820 -0.194 RESID 12 (D): CA 54.709 54.709 53.206 1.503 RESID 12 (D): CB 41.453 41.453 41.790 -0.337 RESID 12 (D): H 8.122 8.122 7.642 0.480 RESID 13 (L): N 120.144 120.144 123.801 -3.657 RESID 13 (L): HA 4.336 4.336 4.191 0.145 RESID 13 (L): CA 54.588 54.588 55.784 -1.196 RESID 13 (L): CB 43.298 43.298 41.012 2.286 RESID 13 (L): H 7.719 7.719 7.579 0.140 RESID 14 (D): N 123.659 123.659 126.578 -2.919 RESID 14 (D): CA 53.538 53.538 52.282 1.256 RESID 14 (D): CB 43.171 43.171 42.187 0.984 RESID 14 (D): H 8.289 8.289 8.705 -0.416 RESID 15 (P): HA 4.252 4.252 4.449 -0.197 RESID 15 (P): CA 65.531 65.531 64.740 0.790 RESID 15 (P): CB 32.324 32.324 32.222 0.102 RESID 16 (L): N 120.965 120.965 119.803 1.162 RESID 16 (L): HA 4.175 4.175 4.028 0.147 RESID 16 (L): CA 58.452 58.452 58.462 -0.010 RESID 16 (L): CB 41.335 41.335 41.374 -0.039 RESID 16 (L): H 8.639 8.639 7.844 0.795 RESID 17 (I): N 118.865 118.865 118.673 0.192 RESID 17 (I): HA 3.706 3.706 3.875 -0.169 RESID 17 (I): CA 64.333 64.333 63.676 0.657 RESID 17 (I): CB 36.708 36.708 37.000 -0.292 RESID 17 (I): H 7.831 7.831 7.994 -0.163 RESID 18 (L): N 121.654 121.654 120.831 0.823 RESID 18 (L): HA 4.003 4.003 3.967 0.036 RESID 18 (L): CA 58.669 58.669 58.325 0.344 RESID 18 (L): CB 41.728 41.728 41.866 -0.138 RESID 18 (L): H 8.229 8.229 7.617 0.612 RESID 19 (T): N 115.361 115.361 116.394 -1.033 RESID 19 (T): HA 4.252 4.252 4.036 0.216 RESID 19 (T): CA 68.380 68.380 67.179 1.201 RESID 19 (T): CB 67.094 67.094 68.869 -1.775 RESID 19 (T): H 7.951 7.951 7.732 0.219 RESID 20 (L): N 119.190 119.190 121.629 -2.439 RESID 20 (L): HA 3.962 3.962 4.123 -0.161 RESID 20 (L): CA 58.313 58.313 57.467 0.846 RESID 20 (L): CB 41.808 41.808 42.013 -0.205 RESID 20 (L): H 8.334 8.334 7.551 0.783 RESID 21 (S): N 114.597 114.597 115.253 -0.656 RESID 21 (S): HA 4.027 4.027 4.193 -0.166 RESID 21 (S): CA 63.605 63.605 61.827 1.778 RESID 21 (S): CB 63.022 63.022 63.142 -0.119 RESID 21 (S): H 8.195 8.195 8.398 -0.203 RESID 22 (L): N 120.987 120.987 122.988 -2.001 RESID 22 (L): HA 3.996 3.996 3.974 0.022 RESID 22 (L): CA 58.134 58.134 58.157 -0.023 RESID 22 (L): CB 41.602 41.602 42.083 -0.481 RESID 22 (L): H 7.881 7.881 7.711 0.170 RESID 23 (I): N 118.022 118.022 115.552 2.470 RESID 23 (I): HA 3.480 3.480 3.763 -0.283 RESID 23 (I): CA 65.768 65.768 64.456 1.312 RESID 23 (I): CB 37.263 37.263 37.438 -0.175 RESID 23 (I): H 7.987 7.987 7.446 0.541 RESID 24 (L): N 118.701 118.701 121.944 -3.243 RESID 24 (L): HA 3.925 3.925 4.054 -0.129 RESID 24 (L): CA 58.586 58.586 57.840 0.746 RESID 24 (L): CB 41.621 41.621 40.898 0.723 RESID 24 (L): H 8.174 8.174 7.590 0.584 RESID 25 (V): N 117.708 117.708 118.752 -1.044 RESID 25 (V): HA 4.427 4.427 3.604 0.823 RESID 25 (V): CA 67.708 67.708 66.753 0.955 RESID 25 (V): CB 31.539 31.539 31.625 -0.086 RESID 25 (V): H 8.118 8.118 8.516 -0.398 RESID 26 (V): N 118.872 118.872 120.623 -1.751 RESID 26 (V): HA 3.373 3.373 3.655 -0.282 RESID 26 (V): CA 67.852 67.852 66.877 0.975 RESID 26 (V): CB 30.970 30.970 31.368 -0.398 RESID 26 (V): H 8.140 8.140 7.566 0.574 RESID 27 (I): N 118.715 118.715 119.924 -1.209 RESID 27 (I): HA 3.527 3.527 3.796 -0.269 RESID 27 (I): CA 65.922 65.922 64.258 1.664 RESID 27 (I): CB 37.327 37.327 37.626 -0.299 RESID 27 (I): H 8.336 8.336 7.609 0.727 RESID 28 (L): N 119.343 119.343 121.866 -2.523 RESID 28 (L): HA 3.981 3.981 3.996 -0.015 RESID 28 (L): CA 58.626 58.626 58.253 0.373 RESID 28 (L): CB 41.415 41.415 40.725 0.690 RESID 28 (L): H 8.494 8.494 7.672 0.822 RESID 29 (V): N 121.451 121.451 118.591 2.860 RESID 29 (V): HA 3.464 3.464 3.651 -0.187 RESID 29 (V): CA 67.682 67.682 66.879 0.803 RESID 29 (V): CB 31.172 31.172 31.287 -0.115 RESID 29 (V): H 8.696 8.696 7.897 0.799 RESID 30 (L): N 119.811 119.811 120.318 -0.507 RESID 30 (L): HA 3.901 3.901 3.962 -0.061 RESID 30 (L): CA 58.783 58.783 57.767 1.016 RESID 30 (L): CB 41.515 41.515 41.640 -0.125 RESID 30 (L): H 8.534 8.534 7.716 0.818 RESID 31 (L): N 117.365 117.365 119.423 -2.058 RESID 31 (L): HA 3.946 3.946 4.054 -0.108 RESID 31 (L): CA 58.443 58.443 58.330 0.113 RESID 31 (L): CB 41.802 41.802 40.592 1.210 RESID 31 (L): H 8.770 8.770 8.046 0.724 RESID 32 (T): N 116.494 116.494 114.013 2.481 RESID 32 (T): HA 4.311 4.311 3.959 0.352 RESID 32 (T): CA 68.534 68.534 66.056 2.478 RESID 32 (T): CB 67.727 67.727 68.188 -0.461 RESID 32 (T): H 8.016 8.016 7.786 0.230 RESID 33 (V): N 120.644 120.644 122.187 -1.543 RESID 33 (V): HA 3.499 3.499 3.680 -0.181 RESID 33 (V): CA 67.605 67.605 67.231 0.374 RESID 33 (V): CB 31.468 31.468 31.152 0.316 RESID 33 (V): H 8.430 8.430 7.934 0.496 RESID 34 (L): N 118.815 118.815 120.257 -1.442 RESID 34 (L): HA 3.994 3.994 3.929 0.065 RESID 34 (L): CA 58.433 58.433 58.283 0.150 RESID 34 (L): CB 41.543 41.543 41.425 0.118 RESID 34 (L): H 8.424 8.424 7.675 0.749 RESID 35 (A): N 122.308 122.308 122.407 -0.099 RESID 35 (A): HA 3.993 3.993 4.016 -0.023 RESID 35 (A): CA 55.704 55.704 55.232 0.472 RESID 35 (A): CB 18.446 18.446 18.183 0.263 RESID 35 (A): H 8.646 8.646 7.957 0.689 RESID 36 (L): N 118.240 118.240 120.217 -1.977 RESID 36 (L): HA 4.058 4.058 3.974 0.084 RESID 36 (L): CA 58.078 58.078 58.688 -0.610 RESID 36 (L): CB 42.030 42.030 42.041 -0.011 RESID 36 (L): H 8.442 8.442 8.132 0.310 RESID 37 (L): N 117.383 117.383 119.016 -1.633 RESID 37 (L): HA 4.088 4.088 3.933 0.155 RESID 37 (L): CA 57.666 57.666 58.524 -0.858 RESID 37 (L): CB 42.103 42.103 41.256 0.847 RESID 37 (L): H 8.499 8.499 8.036 0.463 RESID 38 (S): N 113.837 113.837 114.673 -0.836 RESID 38 (S): HA 4.235 4.235 4.086 0.149 RESID 38 (S): CA 61.318 61.318 62.099 -0.781 RESID 38 (S): CB 63.438 63.438 62.955 0.483 RESID 38 (S): H 8.155 8.155 8.352 -0.197 RESID 39 (H): N 119.819 119.819 121.281 -1.462 RESID 39 (H): HA 4.777 4.777 4.376 0.401 RESID 39 (H): CA 57.311 57.311 60.509 -3.198 RESID 39 (H): CB 30.793 30.793 30.260 0.533 RESID 39 (H): H 8.017 8.017 8.273 -0.256 RESID 40 (R): N 119.165 119.165 119.223 -0.058 RESID 40 (R): CA 58.769 58.769 60.209 -1.440 RESID 40 (R): H 7.785 7.785 8.548 -0.763 RESID 41 (R): N 119.761 119.761 119.676 0.085 RESID 41 (R): HA 4.116 4.116 4.140 -0.024 RESID 41 (R): CA 58.911 58.911 58.745 0.166 RESID 41 (R): CB 29.575 29.575 29.838 -0.263 RESID 41 (R): H 8.358 8.358 8.026 0.332 RESID 42 (A): N 121.554 121.554 122.423 -0.869 RESID 42 (A): HA 4.204 4.204 4.021 0.183 RESID 42 (A): CA 54.191 54.191 54.957 -0.766 RESID 42 (A): CB 18.529 18.529 17.955 0.574 RESID 42 (A): H 8.098 8.098 7.928 0.170 RESID 43 (L): N 117.383 117.383 118.868 -1.485 RESID 43 (L): HA 4.061 4.061 3.984 0.077 RESID 43 (L): CA 57.311 57.311 57.449 -0.138 RESID 43 (L): CB 42.485 42.485 42.090 0.395 RESID 43 (L): H 7.986 7.986 8.390 -0.404 RESID 44 (K): N 118.908 118.908 118.357 0.551 RESID 44 (K): HA 4.043 4.043 3.953 0.090 RESID 44 (K): CA 59.902 59.902 59.619 0.283 RESID 44 (K): CB 32.630 32.630 32.023 0.607 RESID 44 (K): H 8.258 8.258 7.904 0.354 RESID 45 (Q): N 115.858 115.858 119.264 -3.406 RESID 45 (Q): HA 4.122 4.122 4.314 -0.192 RESID 45 (Q): CA 57.393 57.393 58.192 -0.799 RESID 45 (Q): CB 28.647 28.647 28.939 -0.292 RESID 45 (Q): H 7.764 7.764 7.886 -0.122 RESID 46 (K): N 117.155 117.155 117.913 -0.758 RESID 46 (K): HA 4.177 4.177 4.100 0.077 RESID 46 (K): CA 57.133 57.133 58.992 -1.859 RESID 46 (K): CB 33.007 33.007 32.807 0.200 RESID 46 (K): H 7.620 7.620 7.769 -0.149 RESID 47 (I): N 116.662 116.662 116.333 0.329 RESID 47 (I): HA 3.747 3.747 4.198 -0.451 RESID 47 (I): CA 62.689 62.689 62.210 0.479 RESID 47 (I): CB 38.674 38.674 41.410 -2.736 RESID 47 (I): H 7.570 7.570 7.575 -0.005 RESID 48 (W): N 118.880 118.880 122.570 -3.690 RESID 48 (W): HA 4.996 4.996 5.075 -0.079 RESID 48 (W): CA 55.593 55.593 54.465 1.128 RESID 48 (W): CB 28.793 28.793 30.689 -1.896 RESID 48 (W): H 8.001 8.001 8.277 -0.276 N HA C CA CB H RESID 4 (P): ----- -0.079 ----- 0.523 0.423 ----- RESID 5 (V): -1.425 0.178 ----- -1.501 0.520 0.338 RESID 6 (S): -3.108 0.295 ----- -1.509 2.331 -0.611 RESID 7 (L): 5.410 -0.235 ----- -0.167 -1.211 0.640 RESID 8 (L): -1.866 -0.220 ----- 0.479 -0.086 0.449 RESID 9 (T): -2.599 ----- ----- 1.451 -1.170 -0.204 RESID 10 (P): ----- 0.043 ----- -0.701 -0.007 ----- RESID 11 (S): 0.163 0.004 ----- -0.297 0.766 0.344 RESID 12 (D): -1.293 -0.194 ----- 1.503 -0.337 0.480 RESID 13 (L): -3.657 0.145 ----- -1.196 2.286 0.140 RESID 14 (D): -2.919 ----- ----- 1.256 0.984 -0.416 RESID 15 (P): ----- -0.197 ----- 0.790 0.102 ----- RESID 16 (L): 1.162 0.147 ----- -0.010 -0.039 0.795 RESID 17 (I): 0.192 -0.169 ----- 0.657 -0.292 -0.163 RESID 18 (L): 0.823 0.036 ----- 0.344 -0.138 0.612 RESID 19 (T): -1.033 0.216 ----- 1.201 -1.775 0.219 RESID 20 (L): -2.439 -0.161 ----- 0.846 -0.205 0.783 RESID 21 (S): -0.656 -0.166 ----- 1.778 -0.119 -0.203 RESID 22 (L): -2.001 0.022 ----- -0.023 -0.481 0.170 RESID 23 (I): 2.470 -0.283 ----- 1.312 -0.175 0.541 RESID 24 (L): -3.243 -0.129 ----- 0.746 0.723 0.584 RESID 25 (V): -1.044 0.823 ----- 0.955 -0.086 -0.398 RESID 26 (V): -1.751 -0.282 ----- 0.975 -0.398 0.574 RESID 27 (I): -1.209 -0.269 ----- 1.664 -0.299 0.727 RESID 28 (L): -2.523 -0.015 ----- 0.373 0.690 0.822 RESID 29 (V): 2.860 -0.187 ----- 0.803 -0.115 0.799 RESID 30 (L): -0.507 -0.061 ----- 1.016 -0.125 0.818 RESID 31 (L): -2.058 -0.108 ----- 0.113 1.210 0.724 RESID 32 (T): 2.481 0.352 ----- 2.478 -0.461 0.230 RESID 33 (V): -1.543 -0.181 ----- 0.374 0.316 0.496 RESID 34 (L): -1.442 0.065 ----- 0.150 0.118 0.749 RESID 35 (A): -0.099 -0.023 ----- 0.472 0.263 0.689 RESID 36 (L): -1.977 0.084 ----- -0.610 -0.011 0.310 RESID 37 (L): -1.633 0.155 ----- -0.858 0.847 0.463 RESID 38 (S): -0.836 0.149 ----- -0.781 0.483 -0.197 RESID 39 (H): -1.462 0.401 ----- -3.198 0.533 -0.256 RESID 40 (R): -0.058 ----- ----- -1.440 ----- -0.763 RESID 41 (R): 0.085 -0.024 ----- 0.166 -0.263 0.332 RESID 42 (A): -0.869 0.183 ----- -0.766 0.574 0.170 RESID 43 (L): -1.485 0.077 ----- -0.138 0.395 -0.404 RESID 44 (K): 0.551 0.090 ----- 0.283 0.607 0.354 RESID 45 (Q): -3.406 -0.192 ----- -0.799 -0.292 -0.122 RESID 46 (K): -0.758 0.077 ----- -1.859 0.200 -0.149 RESID 47 (I): 0.329 -0.451 ----- 0.479 -2.736 -0.005 RESID 48 (W): -3.690 -0.079 ----- 1.128 -1.896 -0.276 DATA CS_STAT_INFO N RMS: 2.063 ppm Count: 42 Average Difference: 0.906 +/- 1.876 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 42 Average Difference: 0.004 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 45 Average Difference: -0.188 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 45 Average Difference: -0.020 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 42 Average Difference: -0.242 +/- 0.442 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.518 -0.055 RESID 4 (P): HA 4.442 4.442 4.488 -0.046 RESID 4 (P): CA 63.352 63.352 62.978 0.374 RESID 4 (P): CB 31.915 31.915 32.715 -0.800 RESID 5 (V): N 119.530 119.530 120.674 -1.144 RESID 5 (V): HA 4.065 4.065 4.216 -0.151 RESID 5 (V): CA 62.546 62.546 61.938 0.608 RESID 5 (V): CB 32.452 32.452 31.667 0.785 RESID 5 (V): H 8.193 8.193 8.121 0.072 RESID 6 (S): N 118.536 118.536 116.606 1.930 RESID 6 (S): HA 4.474 4.474 4.272 0.202 RESID 6 (S): CA 58.259 58.259 58.578 -0.319 RESID 6 (S): CB 64.180 64.180 63.258 0.922 RESID 6 (S): H 8.246 8.246 8.022 0.224 RESID 7 (L): N 124.072 124.072 125.450 -1.378 RESID 7 (L): HA 4.268 4.268 4.439 -0.171 RESID 7 (L): CA 55.879 55.879 55.239 0.640 RESID 7 (L): CB 42.888 42.888 42.791 0.097 RESID 7 (L): H 8.428 8.428 8.208 0.220 RESID 8 (L): N 118.780 118.780 120.924 -2.144 RESID 8 (L): HA 4.384 4.384 4.816 -0.432 RESID 8 (L): CA 54.808 54.808 54.615 0.193 RESID 8 (L): CB 42.968 42.968 42.877 0.090 RESID 8 (L): H 7.911 7.911 8.596 -0.685 RESID 9 (T): N 114.528 114.528 111.647 2.881 RESID 9 (T): CA 59.552 59.552 59.280 0.272 RESID 9 (T): CB 69.588 69.588 69.089 0.499 RESID 9 (T): H 8.030 8.030 7.898 0.132 RESID 10 (P): HA 4.369 4.369 4.371 -0.002 RESID 10 (P): CA 64.206 64.206 64.435 -0.229 RESID 10 (P): CB 31.927 31.927 31.622 0.305 RESID 11 (S): N 113.430 113.430 111.899 1.531 RESID 11 (S): HA 4.293 4.293 4.291 0.002 RESID 11 (S): CA 59.677 59.677 59.763 -0.086 RESID 11 (S): CB 63.851 63.851 62.908 0.943 RESID 11 (S): H 8.217 8.217 8.251 -0.034 RESID 12 (D): N 120.212 120.212 120.077 0.135 RESID 12 (D): HA 4.626 4.626 4.840 -0.214 RESID 12 (D): CA 54.709 54.709 53.559 1.150 RESID 12 (D): CB 41.453 41.453 42.072 -0.619 RESID 12 (D): H 8.122 8.122 7.754 0.368 RESID 13 (L): N 120.144 120.144 122.734 -2.590 RESID 13 (L): HA 4.336 4.336 4.259 0.077 RESID 13 (L): CA 54.588 54.588 55.736 -1.148 RESID 13 (L): CB 43.298 43.298 41.147 2.151 RESID 13 (L): H 7.719 7.719 7.746 -0.027 RESID 14 (D): N 123.659 123.659 125.030 -1.371 RESID 14 (D): CA 53.538 53.538 51.597 1.941 RESID 14 (D): CB 43.171 43.171 43.155 0.016 RESID 14 (D): H 8.289 8.289 8.402 -0.113 RESID 15 (P): HA 4.252 4.252 4.328 -0.076 RESID 15 (P): CA 65.531 65.531 65.173 0.358 RESID 15 (P): CB 32.324 32.324 32.038 0.286 RESID 16 (L): N 120.965 120.965 119.762 1.203 RESID 16 (L): HA 4.175 4.175 4.018 0.157 RESID 16 (L): CA 58.452 58.452 57.860 0.592 RESID 16 (L): CB 41.335 41.335 40.841 0.494 RESID 16 (L): H 8.639 8.639 8.006 0.633 RESID 17 (I): N 118.865 118.865 118.703 0.162 RESID 17 (I): HA 3.706 3.706 3.842 -0.136 RESID 17 (I): CA 64.333 64.333 63.396 0.937 RESID 17 (I): CB 36.708 36.708 36.965 -0.257 RESID 17 (I): H 7.831 7.831 7.858 -0.027 RESID 18 (L): N 121.654 121.654 120.869 0.785 RESID 18 (L): HA 4.003 4.003 3.971 0.032 RESID 18 (L): CA 58.669 58.669 58.566 0.103 RESID 18 (L): CB 41.728 41.728 41.784 -0.056 RESID 18 (L): H 8.229 8.229 7.753 0.476 RESID 19 (T): N 115.361 115.361 116.330 -0.969 RESID 19 (T): HA 4.252 4.252 4.067 0.185 RESID 19 (T): CA 68.380 68.380 67.097 1.284 RESID 19 (T): CB 67.094 67.094 68.665 -1.571 RESID 19 (T): H 7.951 7.951 7.897 0.054 RESID 20 (L): N 119.190 119.190 121.382 -2.192 RESID 20 (L): HA 3.962 3.962 4.176 -0.214 RESID 20 (L): CA 58.313 58.313 57.157 1.156 RESID 20 (L): CB 41.808 41.808 41.874 -0.066 RESID 20 (L): H 8.334 8.334 7.631 0.703 RESID 21 (S): N 114.597 114.597 115.863 -1.266 RESID 21 (S): HA 4.027 4.027 4.184 -0.157 RESID 21 (S): CA 63.605 63.605 61.960 1.645 RESID 21 (S): CB 63.022 63.022 63.024 -0.002 RESID 21 (S): H 8.195 8.195 8.484 -0.289 RESID 22 (L): N 120.987 120.987 122.188 -1.201 RESID 22 (L): HA 3.996 3.996 3.953 0.043 RESID 22 (L): CA 58.134 58.134 57.897 0.237 RESID 22 (L): CB 41.602 41.602 42.039 -0.437 RESID 22 (L): H 7.881 7.881 7.728 0.153 RESID 23 (I): N 118.022 118.022 117.086 0.936 RESID 23 (I): HA 3.480 3.480 3.707 -0.227 RESID 23 (I): CA 65.768 65.768 64.419 1.349 RESID 23 (I): CB 37.263 37.263 37.502 -0.239 RESID 23 (I): H 7.987 7.987 7.250 0.737 RESID 24 (L): N 118.701 118.701 121.815 -3.114 RESID 24 (L): HA 3.925 3.925 4.021 -0.096 RESID 24 (L): CA 58.586 58.586 58.257 0.329 RESID 24 (L): CB 41.621 41.621 41.407 0.213 RESID 24 (L): H 8.174 8.174 7.927 0.247 RESID 25 (V): N 117.708 117.708 118.913 -1.205 RESID 25 (V): HA 4.427 4.427 3.595 0.832 RESID 25 (V): CA 67.708 67.708 66.680 1.028 RESID 25 (V): CB 31.539 31.539 31.460 0.079 RESID 25 (V): H 8.118 8.118 8.564 -0.446 RESID 26 (V): N 118.872 118.872 120.220 -1.348 RESID 26 (V): HA 3.373 3.373 3.633 -0.260 RESID 26 (V): CA 67.852 67.852 66.771 1.081 RESID 26 (V): CB 30.970 30.970 31.407 -0.437 RESID 26 (V): H 8.140 8.140 7.540 0.600 RESID 27 (I): N 118.715 118.715 117.015 1.700 RESID 27 (I): HA 3.527 3.527 3.726 -0.199 RESID 27 (I): CA 65.922 65.922 64.875 1.047 RESID 27 (I): CB 37.327 37.327 37.310 0.017 RESID 27 (I): H 8.336 8.336 7.953 0.383 RESID 28 (L): N 119.343 119.343 122.132 -2.789 RESID 28 (L): HA 3.981 3.981 3.942 0.039 RESID 28 (L): CA 58.626 58.626 58.231 0.395 RESID 28 (L): CB 41.415 41.415 40.604 0.811 RESID 28 (L): H 8.494 8.494 7.936 0.558 RESID 29 (V): N 121.451 121.451 117.910 3.541 RESID 29 (V): HA 3.464 3.464 3.728 -0.264 RESID 29 (V): CA 67.682 67.682 66.184 1.498 RESID 29 (V): CB 31.172 31.172 31.008 0.164 RESID 29 (V): H 8.696 8.696 7.767 0.929 RESID 30 (L): N 119.811 119.811 120.551 -0.740 RESID 30 (L): HA 3.901 3.901 3.937 -0.036 RESID 30 (L): CA 58.783 58.783 58.009 0.774 RESID 30 (L): CB 41.515 41.515 41.717 -0.202 RESID 30 (L): H 8.534 8.534 7.430 1.104 RESID 31 (L): N 117.365 117.365 119.190 -1.825 RESID 31 (L): HA 3.946 3.946 3.971 -0.025 RESID 31 (L): CA 58.443 58.443 58.779 -0.336 RESID 31 (L): CB 41.802 41.802 41.437 0.365 RESID 31 (L): H 8.770 8.770 8.291 0.479 RESID 32 (T): N 116.494 116.494 113.862 2.632 RESID 32 (T): HA 4.311 4.311 3.913 0.398 RESID 32 (T): CA 68.534 68.534 66.469 2.065 RESID 32 (T): CB 67.727 67.727 68.488 -0.761 RESID 32 (T): H 8.016 8.016 7.769 0.247 RESID 33 (V): N 120.644 120.644 122.198 -1.554 RESID 33 (V): HA 3.499 3.499 3.618 -0.119 RESID 33 (V): CA 67.605 67.605 66.569 1.036 RESID 33 (V): CB 31.468 31.468 31.648 -0.180 RESID 33 (V): H 8.430 8.430 7.863 0.567 RESID 34 (L): N 118.815 118.815 120.203 -1.388 RESID 34 (L): HA 3.994 3.994 4.014 -0.020 RESID 34 (L): CA 58.433 58.433 57.806 0.626 RESID 34 (L): CB 41.543 41.543 41.114 0.429 RESID 34 (L): H 8.424 8.424 7.672 0.752 RESID 35 (A): N 122.308 122.308 122.441 -0.133 RESID 35 (A): HA 3.993 3.993 4.001 -0.008 RESID 35 (A): CA 55.704 55.704 55.326 0.378 RESID 35 (A): CB 18.446 18.446 18.063 0.383 RESID 35 (A): H 8.646 8.646 8.520 0.126 RESID 36 (L): N 118.240 118.240 119.776 -1.536 RESID 36 (L): HA 4.058 4.058 3.922 0.136 RESID 36 (L): CA 58.078 58.078 57.876 0.202 RESID 36 (L): CB 42.030 42.030 42.136 -0.106 RESID 36 (L): H 8.442 8.442 8.029 0.413 RESID 37 (L): N 117.383 117.383 119.052 -1.669 RESID 37 (L): HA 4.088 4.088 3.836 0.252 RESID 37 (L): CA 57.666 57.666 58.275 -0.609 RESID 37 (L): CB 42.103 42.103 41.651 0.452 RESID 37 (L): H 8.499 8.499 7.857 0.642 RESID 38 (S): N 113.837 113.837 115.224 -1.387 RESID 38 (S): HA 4.235 4.235 4.109 0.126 RESID 38 (S): CA 61.318 61.318 62.453 -1.135 RESID 38 (S): CB 63.438 63.438 62.904 0.534 RESID 38 (S): H 8.155 8.155 8.471 -0.316 RESID 39 (H): N 119.819 119.819 121.136 -1.317 RESID 39 (H): HA 4.777 4.777 4.371 0.406 RESID 39 (H): CA 57.311 57.311 60.153 -2.842 RESID 39 (H): CB 30.793 30.793 30.243 0.550 RESID 39 (H): H 8.017 8.017 7.996 0.021 RESID 40 (R): N 119.165 119.165 119.697 -0.532 RESID 40 (R): CA 58.769 58.769 59.868 -1.099 RESID 40 (R): H 7.785 7.785 8.177 -0.392 RESID 41 (R): N 119.761 119.761 119.452 0.309 RESID 41 (R): HA 4.116 4.116 4.105 0.011 RESID 41 (R): CA 58.911 58.911 58.705 0.206 RESID 41 (R): CB 29.575 29.575 29.871 -0.296 RESID 41 (R): H 8.358 8.358 8.239 0.119 RESID 42 (A): N 121.554 121.554 122.382 -0.828 RESID 42 (A): HA 4.204 4.204 4.056 0.148 RESID 42 (A): CA 54.191 54.191 54.971 -0.780 RESID 42 (A): CB 18.529 18.529 18.031 0.498 RESID 42 (A): H 8.098 8.098 8.121 -0.023 RESID 43 (L): N 117.383 117.383 119.099 -1.716 RESID 43 (L): HA 4.061 4.061 3.817 0.244 RESID 43 (L): CA 57.311 57.311 57.937 -0.626 RESID 43 (L): CB 42.485 42.485 41.896 0.589 RESID 43 (L): H 7.986 7.986 8.239 -0.253 RESID 44 (K): N 118.908 118.908 117.897 1.011 RESID 44 (K): HA 4.043 4.043 3.938 0.105 RESID 44 (K): CA 59.902 59.902 59.684 0.218 RESID 44 (K): CB 32.630 32.630 32.088 0.542 RESID 44 (K): H 8.258 8.258 7.856 0.402 RESID 45 (Q): N 115.858 115.858 119.518 -3.660 RESID 45 (Q): HA 4.122 4.122 4.218 -0.096 RESID 45 (Q): CA 57.393 57.393 58.372 -0.979 RESID 45 (Q): CB 28.647 28.647 28.889 -0.242 RESID 45 (Q): H 7.764 7.764 7.654 0.110 RESID 46 (K): N 117.155 117.155 117.484 -0.329 RESID 46 (K): HA 4.177 4.177 4.148 0.029 RESID 46 (K): CA 57.133 57.133 58.793 -1.660 RESID 46 (K): CB 33.007 33.007 32.930 0.077 RESID 46 (K): H 7.620 7.620 7.952 -0.332 RESID 47 (I): N 116.662 116.662 116.734 -0.072 RESID 47 (I): HA 3.747 3.747 4.221 -0.474 RESID 47 (I): CA 62.689 62.689 62.209 0.480 RESID 47 (I): CB 38.674 38.674 41.760 -3.086 RESID 47 (I): H 7.570 7.570 7.656 -0.086 RESID 48 (W): N 118.880 118.880 121.975 -3.095 RESID 48 (W): HA 4.996 4.996 5.023 -0.027 RESID 48 (W): CA 55.593 55.593 55.017 0.576 RESID 48 (W): CB 28.793 28.793 31.450 -2.657 RESID 48 (W): H 8.001 8.001 8.270 -0.269 N HA C CA CB H RESID 4 (P): ----- -0.046 ----- 0.374 -0.800 ----- RESID 5 (V): -1.144 -0.151 ----- 0.608 0.785 0.072 RESID 6 (S): 1.930 0.202 ----- -0.319 0.922 0.224 RESID 7 (L): -1.378 -0.171 ----- 0.640 0.097 0.220 RESID 8 (L): -2.144 -0.432 ----- 0.193 0.090 -0.685 RESID 9 (T): 2.881 ----- ----- 0.272 0.499 0.132 RESID 10 (P): ----- -0.002 ----- -0.229 0.305 ----- RESID 11 (S): 1.531 0.002 ----- -0.086 0.943 -0.034 RESID 12 (D): 0.135 -0.214 ----- 1.150 -0.619 0.368 RESID 13 (L): -2.590 0.077 ----- -1.148 2.151 -0.027 RESID 14 (D): -1.371 ----- ----- 1.941 0.016 -0.113 RESID 15 (P): ----- -0.076 ----- 0.358 0.286 ----- RESID 16 (L): 1.203 0.157 ----- 0.592 0.494 0.633 RESID 17 (I): 0.162 -0.136 ----- 0.937 -0.257 -0.027 RESID 18 (L): 0.785 0.032 ----- 0.103 -0.056 0.476 RESID 19 (T): -0.969 0.185 ----- 1.284 -1.571 0.054 RESID 20 (L): -2.192 -0.214 ----- 1.156 -0.066 0.703 RESID 21 (S): -1.266 -0.157 ----- 1.645 -0.002 -0.289 RESID 22 (L): -1.201 0.043 ----- 0.237 -0.437 0.153 RESID 23 (I): 0.936 -0.227 ----- 1.349 -0.239 0.737 RESID 24 (L): -3.114 -0.096 ----- 0.329 0.213 0.247 RESID 25 (V): -1.205 0.832 ----- 1.028 0.079 -0.446 RESID 26 (V): -1.348 -0.260 ----- 1.081 -0.437 0.600 RESID 27 (I): 1.700 -0.199 ----- 1.047 0.017 0.383 RESID 28 (L): -2.789 0.039 ----- 0.395 0.811 0.558 RESID 29 (V): 3.541 -0.264 ----- 1.498 0.164 0.929 RESID 30 (L): -0.740 -0.036 ----- 0.774 -0.202 1.104 RESID 31 (L): -1.825 -0.025 ----- -0.336 0.365 0.479 RESID 32 (T): 2.632 0.398 ----- 2.065 -0.761 0.247 RESID 33 (V): -1.554 -0.119 ----- 1.036 -0.180 0.567 RESID 34 (L): -1.388 -0.020 ----- 0.626 0.429 0.752 RESID 35 (A): -0.133 -0.008 ----- 0.378 0.383 0.126 RESID 36 (L): -1.536 0.136 ----- 0.202 -0.106 0.413 RESID 37 (L): -1.669 0.252 ----- -0.609 0.452 0.642 RESID 38 (S): -1.387 0.126 ----- -1.135 0.534 -0.316 RESID 39 (H): -1.317 0.406 ----- -2.842 0.550 0.021 RESID 40 (R): -0.532 ----- ----- -1.099 ----- -0.392 RESID 41 (R): 0.309 0.011 ----- 0.206 -0.296 0.119 RESID 42 (A): -0.828 0.148 ----- -0.780 0.498 -0.023 RESID 43 (L): -1.716 0.244 ----- -0.626 0.589 -0.253 RESID 44 (K): 1.011 0.105 ----- 0.218 0.542 0.402 RESID 45 (Q): -3.660 -0.096 ----- -0.979 -0.242 0.110 RESID 46 (K): -0.329 0.029 ----- -1.660 0.077 -0.332 RESID 47 (I): -0.072 -0.474 ----- 0.480 -3.086 -0.086 RESID 48 (W): -3.095 -0.027 ----- 0.576 -2.657 -0.269 DATA CS_STAT_INFO N RMS: 1.765 ppm Count: 42 Average Difference: 0.613 +/- 1.675 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 42 Average Difference: 0.001 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 45 Average Difference: -0.287 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 45 Average Difference: -0.005 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 42 Average Difference: -0.195 +/- 0.400 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.627 -0.164 RESID 4 (P): HA 4.442 4.442 4.257 0.185 RESID 4 (P): CA 63.352 63.352 64.388 -1.036 RESID 4 (P): CB 31.915 31.915 31.523 0.392 RESID 5 (V): N 119.530 119.530 118.903 0.627 RESID 5 (V): HA 4.065 4.065 3.777 0.288 RESID 5 (V): CA 62.546 62.546 64.833 -2.287 RESID 5 (V): CB 32.452 32.452 31.678 0.774 RESID 5 (V): H 8.193 8.193 7.683 0.510 RESID 6 (S): N 118.536 118.536 114.738 3.798 RESID 6 (S): HA 4.474 4.474 4.373 0.101 RESID 6 (S): CA 58.259 58.259 60.106 -1.847 RESID 6 (S): CB 64.180 64.180 62.344 1.836 RESID 6 (S): H 8.246 8.246 8.011 0.235 RESID 7 (L): N 124.072 124.072 119.311 4.761 RESID 7 (L): HA 4.268 4.268 4.529 -0.261 RESID 7 (L): CA 55.879 55.879 56.396 -0.517 RESID 7 (L): CB 42.888 42.888 43.284 -0.396 RESID 7 (L): H 8.428 8.428 7.420 1.008 RESID 8 (L): N 118.780 118.780 118.818 -0.038 RESID 8 (L): HA 4.384 4.384 4.483 -0.099 RESID 8 (L): CA 54.808 54.808 54.413 0.394 RESID 8 (L): CB 42.968 42.968 43.541 -0.574 RESID 8 (L): H 7.911 7.911 7.550 0.361 RESID 9 (T): N 114.528 114.528 118.244 -3.716 RESID 9 (T): CA 59.552 59.552 63.501 -3.949 RESID 9 (T): CB 69.588 69.588 68.149 1.439 RESID 9 (T): H 8.030 8.030 7.510 0.520 RESID 10 (P): HA 4.369 4.369 4.250 0.119 RESID 10 (P): CA 64.206 64.206 65.236 -1.030 RESID 10 (P): CB 31.927 31.927 31.856 0.071 RESID 11 (S): N 113.430 113.430 111.878 1.552 RESID 11 (S): HA 4.293 4.293 4.306 -0.013 RESID 11 (S): CA 59.677 59.677 60.198 -0.521 RESID 11 (S): CB 63.851 63.851 62.675 1.175 RESID 11 (S): H 8.217 8.217 8.352 -0.135 RESID 12 (D): N 120.212 120.212 119.886 0.326 RESID 12 (D): HA 4.626 4.626 4.817 -0.191 RESID 12 (D): CA 54.709 54.709 53.340 1.369 RESID 12 (D): CB 41.453 41.453 42.501 -1.048 RESID 12 (D): H 8.122 8.122 8.001 0.121 RESID 13 (L): N 120.144 120.144 123.808 -3.664 RESID 13 (L): HA 4.336 4.336 4.168 0.168 RESID 13 (L): CA 54.588 54.588 55.813 -1.226 RESID 13 (L): CB 43.298 43.298 41.058 2.240 RESID 13 (L): H 7.719 7.719 7.559 0.160 RESID 14 (D): N 123.659 123.659 127.617 -3.958 RESID 14 (D): CA 53.538 53.538 51.592 1.946 RESID 14 (D): CB 43.171 43.171 41.511 1.660 RESID 14 (D): H 8.289 8.289 8.576 -0.287 RESID 15 (P): HA 4.252 4.252 4.226 0.026 RESID 15 (P): CA 65.531 65.531 65.298 0.233 RESID 15 (P): CB 32.324 32.324 31.904 0.420 RESID 16 (L): N 120.965 120.965 117.786 3.179 RESID 16 (L): HA 4.175 4.175 3.980 0.195 RESID 16 (L): CA 58.452 58.452 58.195 0.257 RESID 16 (L): CB 41.335 41.335 41.309 0.026 RESID 16 (L): H 8.639 8.639 7.772 0.867 RESID 17 (I): N 118.865 118.865 117.923 0.942 RESID 17 (I): HA 3.706 3.706 3.817 -0.111 RESID 17 (I): CA 64.333 64.333 63.697 0.636 RESID 17 (I): CB 36.708 36.708 37.157 -0.449 RESID 17 (I): H 7.831 7.831 7.813 0.018 RESID 18 (L): N 121.654 121.654 120.418 1.236 RESID 18 (L): HA 4.003 4.003 4.001 0.002 RESID 18 (L): CA 58.669 58.669 58.924 -0.255 RESID 18 (L): CB 41.728 41.728 41.738 -0.010 RESID 18 (L): H 8.229 8.229 8.364 -0.135 RESID 19 (T): N 115.361 115.361 115.790 -0.429 RESID 19 (T): HA 4.252 4.252 4.066 0.186 RESID 19 (T): CA 68.380 68.380 66.281 2.099 RESID 19 (T): CB 67.094 67.094 68.587 -1.492 RESID 19 (T): H 7.951 7.951 7.613 0.338 RESID 20 (L): N 119.190 119.190 122.496 -3.306 RESID 20 (L): HA 3.962 3.962 4.222 -0.260 RESID 20 (L): CA 58.313 58.313 57.430 0.883 RESID 20 (L): CB 41.808 41.808 41.731 0.077 RESID 20 (L): H 8.334 8.334 7.547 0.787 RESID 21 (S): N 114.597 114.597 115.318 -0.721 RESID 21 (S): HA 4.027 4.027 4.202 -0.175 RESID 21 (S): CA 63.605 63.605 61.898 1.707 RESID 21 (S): CB 63.022 63.022 63.166 -0.144 RESID 21 (S): H 8.195 8.195 8.513 -0.318 RESID 22 (L): N 120.987 120.987 123.164 -2.177 RESID 22 (L): HA 3.996 3.996 4.005 -0.009 RESID 22 (L): CA 58.134 58.134 58.050 0.084 RESID 22 (L): CB 41.602 41.602 42.115 -0.513 RESID 22 (L): H 7.881 7.881 7.771 0.110 RESID 23 (I): N 118.022 118.022 115.905 2.117 RESID 23 (I): HA 3.480 3.480 3.731 -0.251 RESID 23 (I): CA 65.768 65.768 64.398 1.369 RESID 23 (I): CB 37.263 37.263 37.515 -0.252 RESID 23 (I): H 7.987 7.987 7.542 0.445 RESID 24 (L): N 118.701 118.701 122.184 -3.483 RESID 24 (L): HA 3.925 3.925 4.104 -0.179 RESID 24 (L): CA 58.586 58.586 58.161 0.425 RESID 24 (L): CB 41.621 41.621 41.374 0.247 RESID 24 (L): H 8.174 8.174 7.595 0.579 RESID 25 (V): N 117.708 117.708 119.428 -1.720 RESID 25 (V): HA 4.427 4.427 3.720 0.707 RESID 25 (V): CA 67.708 67.708 66.759 0.949 RESID 25 (V): CB 31.539 31.539 31.097 0.442 RESID 25 (V): H 8.118 8.118 8.517 -0.399 RESID 26 (V): N 118.872 118.872 120.797 -1.925 RESID 26 (V): HA 3.373 3.373 3.653 -0.280 RESID 26 (V): CA 67.852 67.852 66.842 1.010 RESID 26 (V): CB 30.970 30.970 31.391 -0.421 RESID 26 (V): H 8.140 8.140 7.657 0.483 RESID 27 (I): N 118.715 118.715 117.328 1.387 RESID 27 (I): HA 3.527 3.527 3.735 -0.208 RESID 27 (I): CA 65.922 65.922 64.935 0.987 RESID 27 (I): CB 37.327 37.327 37.314 0.013 RESID 27 (I): H 8.336 8.336 7.677 0.659 RESID 28 (L): N 119.343 119.343 121.784 -2.441 RESID 28 (L): HA 3.981 3.981 3.978 0.003 RESID 28 (L): CA 58.626 58.626 58.144 0.482 RESID 28 (L): CB 41.415 41.415 40.720 0.695 RESID 28 (L): H 8.494 8.494 7.928 0.566 RESID 29 (V): N 121.451 121.451 118.319 3.132 RESID 29 (V): HA 3.464 3.464 3.610 -0.146 RESID 29 (V): CA 67.682 67.682 66.819 0.863 RESID 29 (V): CB 31.172 31.172 31.178 -0.006 RESID 29 (V): H 8.696 8.696 7.973 0.723 RESID 30 (L): N 119.811 119.811 120.203 -0.392 RESID 30 (L): HA 3.901 3.901 3.951 -0.050 RESID 30 (L): CA 58.783 58.783 57.688 1.095 RESID 30 (L): CB 41.515 41.515 41.728 -0.214 RESID 30 (L): H 8.534 8.534 7.714 0.820 RESID 31 (L): N 117.365 117.365 119.093 -1.728 RESID 31 (L): HA 3.946 3.946 3.900 0.046 RESID 31 (L): CA 58.443 58.443 58.398 0.045 RESID 31 (L): CB 41.802 41.802 41.621 0.181 RESID 31 (L): H 8.770 8.770 8.314 0.456 RESID 32 (T): N 116.494 116.494 113.730 2.764 RESID 32 (T): HA 4.311 4.311 3.926 0.385 RESID 32 (T): CA 68.534 68.534 66.342 2.192 RESID 32 (T): CB 67.727 67.727 68.441 -0.714 RESID 32 (T): H 8.016 8.016 7.810 0.206 RESID 33 (V): N 120.644 120.644 121.353 -0.709 RESID 33 (V): HA 3.499 3.499 3.651 -0.152 RESID 33 (V): CA 67.605 67.605 66.500 1.105 RESID 33 (V): CB 31.468 31.468 31.554 -0.086 RESID 33 (V): H 8.430 8.430 7.764 0.666 RESID 34 (L): N 118.815 118.815 120.560 -1.745 RESID 34 (L): HA 3.994 3.994 4.004 -0.010 RESID 34 (L): CA 58.433 58.433 57.866 0.567 RESID 34 (L): CB 41.543 41.543 41.233 0.310 RESID 34 (L): H 8.424 8.424 7.571 0.853 RESID 35 (A): N 122.308 122.308 122.381 -0.073 RESID 35 (A): HA 3.993 3.993 3.963 0.030 RESID 35 (A): CA 55.704 55.704 55.325 0.379 RESID 35 (A): CB 18.446 18.446 18.027 0.419 RESID 35 (A): H 8.646 8.646 7.996 0.650 RESID 36 (L): N 118.240 118.240 120.073 -1.833 RESID 36 (L): HA 4.058 4.058 3.970 0.088 RESID 36 (L): CA 58.078 58.078 58.019 0.059 RESID 36 (L): CB 42.030 42.030 42.115 -0.085 RESID 36 (L): H 8.442 8.442 8.267 0.175 RESID 37 (L): N 117.383 117.383 119.126 -1.743 RESID 37 (L): HA 4.088 4.088 3.878 0.210 RESID 37 (L): CA 57.666 57.666 58.348 -0.682 RESID 37 (L): CB 42.103 42.103 41.348 0.755 RESID 37 (L): H 8.499 8.499 7.941 0.558 RESID 38 (S): N 113.837 113.837 114.692 -0.855 RESID 38 (S): HA 4.235 4.235 3.985 0.250 RESID 38 (S): CA 61.318 61.318 61.984 -0.666 RESID 38 (S): CB 63.438 63.438 62.979 0.459 RESID 38 (S): H 8.155 8.155 8.501 -0.346 RESID 39 (H): N 119.819 119.819 121.010 -1.191 RESID 39 (H): HA 4.777 4.777 4.304 0.473 RESID 39 (H): CA 57.311 57.311 59.426 -2.115 RESID 39 (H): CB 30.793 30.793 30.151 0.642 RESID 39 (H): H 8.017 8.017 8.277 -0.260 RESID 40 (R): N 119.165 119.165 119.732 -0.567 RESID 40 (R): CA 58.769 58.769 59.698 -0.929 RESID 40 (R): H 7.785 7.785 8.655 -0.870 RESID 41 (R): N 119.761 119.761 119.716 0.045 RESID 41 (R): HA 4.116 4.116 4.160 -0.044 RESID 41 (R): CA 58.911 58.911 59.108 -0.197 RESID 41 (R): CB 29.575 29.575 30.132 -0.557 RESID 41 (R): H 8.358 8.358 8.416 -0.058 RESID 42 (A): N 121.554 121.554 123.019 -1.465 RESID 42 (A): HA 4.204 4.204 4.060 0.144 RESID 42 (A): CA 54.191 54.191 55.242 -1.051 RESID 42 (A): CB 18.529 18.529 18.446 0.083 RESID 42 (A): H 8.098 8.098 8.102 -0.004 RESID 43 (L): N 117.383 117.383 118.812 -1.429 RESID 43 (L): HA 4.061 4.061 4.148 -0.087 RESID 43 (L): CA 57.311 57.311 57.565 -0.254 RESID 43 (L): CB 42.485 42.485 41.167 1.318 RESID 43 (L): H 7.986 7.986 8.175 -0.189 RESID 44 (K): N 118.908 118.908 119.387 -0.479 RESID 44 (K): HA 4.043 4.043 3.955 0.088 RESID 44 (K): CA 59.902 59.902 59.705 0.197 RESID 44 (K): CB 32.630 32.630 32.340 0.290 RESID 44 (K): H 8.258 8.258 7.798 0.460 RESID 45 (Q): N 115.858 115.858 118.789 -2.931 RESID 45 (Q): HA 4.122 4.122 4.383 -0.261 RESID 45 (Q): CA 57.393 57.393 58.338 -0.945 RESID 45 (Q): CB 28.647 28.647 28.911 -0.264 RESID 45 (Q): H 7.764 7.764 7.845 -0.081 RESID 46 (K): N 117.155 117.155 117.638 -0.483 RESID 46 (K): HA 4.177 4.177 4.132 0.045 RESID 46 (K): CA 57.133 57.133 58.946 -1.813 RESID 46 (K): CB 33.007 33.007 32.825 0.182 RESID 46 (K): H 7.620 7.620 7.785 -0.165 RESID 47 (I): N 116.662 116.662 116.368 0.294 RESID 47 (I): HA 3.747 3.747 4.204 -0.457 RESID 47 (I): CA 62.689 62.689 62.184 0.505 RESID 47 (I): CB 38.674 38.674 41.450 -2.776 RESID 47 (I): H 7.570 7.570 7.592 -0.022 RESID 48 (W): N 118.880 118.880 122.180 -3.300 RESID 48 (W): HA 4.996 4.996 5.065 -0.069 RESID 48 (W): CA 55.593 55.593 54.613 0.980 RESID 48 (W): CB 28.793 28.793 30.504 -1.711 RESID 48 (W): H 8.001 8.001 8.189 -0.188 N HA C CA CB H RESID 4 (P): ----- 0.185 ----- -1.036 0.392 ----- RESID 5 (V): 0.627 0.288 ----- -2.287 0.774 0.510 RESID 6 (S): 3.798 0.101 ----- -1.847 1.836 0.235 RESID 7 (L): 4.761 -0.261 ----- -0.517 -0.396 1.008 RESID 8 (L): -0.038 -0.099 ----- 0.394 -0.574 0.361 RESID 9 (T): -3.716 ----- ----- -3.949 1.439 0.520 RESID 10 (P): ----- 0.119 ----- -1.030 0.071 ----- RESID 11 (S): 1.552 -0.013 ----- -0.521 1.175 -0.135 RESID 12 (D): 0.326 -0.191 ----- 1.369 -1.048 0.121 RESID 13 (L): -3.664 0.168 ----- -1.226 2.240 0.160 RESID 14 (D): -3.958 ----- ----- 1.946 1.660 -0.287 RESID 15 (P): ----- 0.026 ----- 0.233 0.420 ----- RESID 16 (L): 3.179 0.195 ----- 0.257 0.026 0.867 RESID 17 (I): 0.942 -0.111 ----- 0.636 -0.449 0.018 RESID 18 (L): 1.236 0.002 ----- -0.255 -0.010 -0.135 RESID 19 (T): -0.429 0.186 ----- 2.099 -1.492 0.338 RESID 20 (L): -3.306 -0.260 ----- 0.883 0.077 0.787 RESID 21 (S): -0.721 -0.175 ----- 1.707 -0.144 -0.318 RESID 22 (L): -2.177 -0.009 ----- 0.084 -0.513 0.110 RESID 23 (I): 2.117 -0.251 ----- 1.369 -0.252 0.445 RESID 24 (L): -3.483 -0.179 ----- 0.425 0.247 0.579 RESID 25 (V): -1.720 0.707 ----- 0.949 0.442 -0.399 RESID 26 (V): -1.925 -0.280 ----- 1.010 -0.421 0.483 RESID 27 (I): 1.387 -0.208 ----- 0.987 0.013 0.659 RESID 28 (L): -2.441 0.003 ----- 0.482 0.695 0.566 RESID 29 (V): 3.132 -0.146 ----- 0.863 -0.006 0.723 RESID 30 (L): -0.392 -0.050 ----- 1.095 -0.214 0.820 RESID 31 (L): -1.728 0.046 ----- 0.045 0.181 0.456 RESID 32 (T): 2.764 0.385 ----- 2.192 -0.714 0.206 RESID 33 (V): -0.709 -0.152 ----- 1.105 -0.086 0.666 RESID 34 (L): -1.745 -0.010 ----- 0.567 0.310 0.853 RESID 35 (A): -0.073 0.030 ----- 0.379 0.419 0.650 RESID 36 (L): -1.833 0.088 ----- 0.059 -0.085 0.175 RESID 37 (L): -1.743 0.210 ----- -0.682 0.755 0.558 RESID 38 (S): -0.855 0.250 ----- -0.666 0.459 -0.346 RESID 39 (H): -1.191 0.473 ----- -2.115 0.642 -0.260 RESID 40 (R): -0.567 ----- ----- -0.929 ----- -0.870 RESID 41 (R): 0.045 -0.044 ----- -0.197 -0.557 -0.058 RESID 42 (A): -1.465 0.144 ----- -1.051 0.083 -0.004 RESID 43 (L): -1.429 -0.087 ----- -0.254 1.318 -0.189 RESID 44 (K): -0.479 0.088 ----- 0.197 0.290 0.460 RESID 45 (Q): -2.931 -0.261 ----- -0.945 -0.264 -0.081 RESID 46 (K): -0.483 0.045 ----- -1.813 0.182 -0.165 RESID 47 (I): 0.294 -0.457 ----- 0.505 -2.776 -0.022 RESID 48 (W): -3.300 -0.069 ----- 0.980 -1.711 -0.188 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 42 Average Difference: 0.532 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 42 Average Difference: -0.010 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 45 Average Difference: -0.033 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 45 Average Difference: -0.095 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 42 Average Difference: -0.235 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.344 -0.881 RESID 4 (P): HA 4.442 4.442 4.433 0.009 RESID 4 (P): CA 63.352 63.352 63.309 0.043 RESID 4 (P): CB 31.915 31.915 31.585 0.330 RESID 5 (V): N 119.530 119.530 122.370 -2.840 RESID 5 (V): HA 4.065 4.065 4.210 -0.145 RESID 5 (V): CA 62.546 62.546 62.338 0.208 RESID 5 (V): CB 32.452 32.452 32.679 -0.227 RESID 5 (V): H 8.193 8.193 8.245 -0.052 RESID 6 (S): N 118.536 118.536 115.851 2.685 RESID 6 (S): HA 4.474 4.474 4.289 0.185 RESID 6 (S): CA 58.259 58.259 58.641 -0.382 RESID 6 (S): CB 64.180 64.180 62.744 1.436 RESID 6 (S): H 8.246 8.246 8.221 0.025 RESID 7 (L): N 124.072 124.072 123.163 0.909 RESID 7 (L): HA 4.268 4.268 4.257 0.011 RESID 7 (L): CA 55.879 55.879 55.141 0.738 RESID 7 (L): CB 42.888 42.888 42.530 0.358 RESID 7 (L): H 8.428 8.428 7.864 0.564 RESID 8 (L): N 118.780 118.780 120.527 -1.747 RESID 8 (L): HA 4.384 4.384 4.196 0.188 RESID 8 (L): CA 54.808 54.808 56.221 -1.413 RESID 8 (L): CB 42.968 42.968 42.791 0.177 RESID 8 (L): H 7.911 7.911 8.256 -0.345 RESID 9 (T): N 114.528 114.528 114.932 -0.404 RESID 9 (T): CA 59.552 59.552 59.392 0.160 RESID 9 (T): CB 69.588 69.588 70.164 -0.576 RESID 9 (T): H 8.030 8.030 7.982 0.048 RESID 10 (P): HA 4.369 4.369 4.441 -0.072 RESID 10 (P): CA 64.206 64.206 64.746 -0.540 RESID 10 (P): CB 31.927 31.927 32.024 -0.097 RESID 11 (S): N 113.430 113.430 114.262 -0.832 RESID 11 (S): HA 4.293 4.293 4.270 0.023 RESID 11 (S): CA 59.677 59.677 60.007 -0.330 RESID 11 (S): CB 63.851 63.851 63.230 0.621 RESID 11 (S): H 8.217 8.217 8.056 0.161 RESID 12 (D): N 120.212 120.212 119.845 0.367 RESID 12 (D): HA 4.626 4.626 4.816 -0.190 RESID 12 (D): CA 54.709 54.709 53.420 1.288 RESID 12 (D): CB 41.453 41.453 42.553 -1.101 RESID 12 (D): H 8.122 8.122 7.644 0.478 RESID 13 (L): N 120.144 120.144 123.216 -3.072 RESID 13 (L): HA 4.336 4.336 4.178 0.158 RESID 13 (L): CA 54.588 54.588 55.836 -1.248 RESID 13 (L): CB 43.298 43.298 39.718 3.580 RESID 13 (L): H 7.719 7.719 7.733 -0.014 RESID 14 (D): N 123.659 123.659 126.161 -2.502 RESID 14 (D): CA 53.538 53.538 51.725 1.813 RESID 14 (D): CB 43.171 43.171 43.051 0.120 RESID 14 (D): H 8.289 8.289 8.643 -0.354 RESID 15 (P): HA 4.252 4.252 4.290 -0.038 RESID 15 (P): CA 65.531 65.531 64.892 0.639 RESID 15 (P): CB 32.324 32.324 32.079 0.245 RESID 16 (L): N 120.965 120.965 119.034 1.931 RESID 16 (L): HA 4.175 4.175 4.026 0.149 RESID 16 (L): CA 58.452 58.452 58.617 -0.165 RESID 16 (L): CB 41.335 41.335 41.439 -0.104 RESID 16 (L): H 8.639 8.639 7.891 0.748 RESID 17 (I): N 118.865 118.865 118.914 -0.049 RESID 17 (I): HA 3.706 3.706 3.802 -0.096 RESID 17 (I): CA 64.333 64.333 63.841 0.492 RESID 17 (I): CB 36.708 36.708 36.997 -0.289 RESID 17 (I): H 7.831 7.831 7.897 -0.066 RESID 18 (L): N 121.654 121.654 119.761 1.893 RESID 18 (L): HA 4.003 4.003 4.023 -0.020 RESID 18 (L): CA 58.669 58.669 58.749 -0.080 RESID 18 (L): CB 41.728 41.728 41.844 -0.116 RESID 18 (L): H 8.229 8.229 7.942 0.287 RESID 19 (T): N 115.361 115.361 116.033 -0.672 RESID 19 (T): HA 4.252 4.252 4.032 0.220 RESID 19 (T): CA 68.380 68.380 66.276 2.103 RESID 19 (T): CB 67.094 67.094 68.445 -1.351 RESID 19 (T): H 7.951 7.951 7.772 0.179 RESID 20 (L): N 119.190 119.190 121.996 -2.806 RESID 20 (L): HA 3.962 3.962 4.118 -0.156 RESID 20 (L): CA 58.313 58.313 57.638 0.675 RESID 20 (L): CB 41.808 41.808 41.925 -0.117 RESID 20 (L): H 8.334 8.334 7.669 0.665 RESID 21 (S): N 114.597 114.597 115.961 -1.364 RESID 21 (S): HA 4.027 4.027 4.181 -0.154 RESID 21 (S): CA 63.605 63.605 61.703 1.902 RESID 21 (S): CB 63.022 63.022 62.818 0.204 RESID 21 (S): H 8.195 8.195 8.602 -0.407 RESID 22 (L): N 120.987 120.987 121.933 -0.946 RESID 22 (L): HA 3.996 3.996 4.008 -0.012 RESID 22 (L): CA 58.134 58.134 58.188 -0.054 RESID 22 (L): CB 41.602 41.602 41.364 0.238 RESID 22 (L): H 7.881 7.881 7.789 0.092 RESID 23 (I): N 118.022 118.022 116.983 1.039 RESID 23 (I): HA 3.480 3.480 3.666 -0.186 RESID 23 (I): CA 65.768 65.768 64.608 1.160 RESID 23 (I): CB 37.263 37.263 37.396 -0.133 RESID 23 (I): H 7.987 7.987 7.205 0.782 RESID 24 (L): N 118.701 118.701 121.891 -3.190 RESID 24 (L): HA 3.925 3.925 3.999 -0.074 RESID 24 (L): CA 58.586 58.586 58.313 0.272 RESID 24 (L): CB 41.621 41.621 41.253 0.368 RESID 24 (L): H 8.174 8.174 8.300 -0.126 RESID 25 (V): N 117.708 117.708 118.800 -1.092 RESID 25 (V): HA 4.427 4.427 3.662 0.765 RESID 25 (V): CA 67.708 67.708 66.535 1.173 RESID 25 (V): CB 31.539 31.539 31.208 0.331 RESID 25 (V): H 8.118 8.118 8.525 -0.407 RESID 26 (V): N 118.872 118.872 120.192 -1.320 RESID 26 (V): HA 3.373 3.373 3.558 -0.185 RESID 26 (V): CA 67.852 67.852 67.211 0.641 RESID 26 (V): CB 30.970 30.970 31.744 -0.774 RESID 26 (V): H 8.140 8.140 7.452 0.688 RESID 27 (I): N 118.715 118.715 117.331 1.384 RESID 27 (I): HA 3.527 3.527 3.679 -0.152 RESID 27 (I): CA 65.922 65.922 64.786 1.136 RESID 27 (I): CB 37.327 37.327 37.299 0.028 RESID 27 (I): H 8.336 8.336 7.896 0.440 RESID 28 (L): N 119.343 119.343 121.907 -2.564 RESID 28 (L): HA 3.981 3.981 3.944 0.037 RESID 28 (L): CA 58.626 58.626 58.162 0.464 RESID 28 (L): CB 41.415 41.415 40.567 0.848 RESID 28 (L): H 8.494 8.494 7.915 0.579 RESID 29 (V): N 121.451 121.451 118.230 3.221 RESID 29 (V): HA 3.464 3.464 3.698 -0.234 RESID 29 (V): CA 67.682 67.682 66.366 1.316 RESID 29 (V): CB 31.172 31.172 31.086 0.086 RESID 29 (V): H 8.696 8.696 7.744 0.952 RESID 30 (L): N 119.811 119.811 120.430 -0.619 RESID 30 (L): HA 3.901 3.901 3.923 -0.022 RESID 30 (L): CA 58.783 58.783 57.941 0.842 RESID 30 (L): CB 41.515 41.515 41.731 -0.216 RESID 30 (L): H 8.534 8.534 7.427 1.107 RESID 31 (L): N 117.365 117.365 119.202 -1.837 RESID 31 (L): HA 3.946 3.946 3.990 -0.044 RESID 31 (L): CA 58.443 58.443 58.578 -0.135 RESID 31 (L): CB 41.802 41.802 41.430 0.372 RESID 31 (L): H 8.770 8.770 8.091 0.679 RESID 32 (T): N 116.494 116.494 114.025 2.469 RESID 32 (T): HA 4.311 4.311 3.920 0.391 RESID 32 (T): CA 68.534 68.534 66.305 2.229 RESID 32 (T): CB 67.727 67.727 68.534 -0.807 RESID 32 (T): H 8.016 8.016 7.798 0.218 RESID 33 (V): N 120.644 120.644 122.559 -1.915 RESID 33 (V): HA 3.499 3.499 3.706 -0.207 RESID 33 (V): CA 67.605 67.605 66.725 0.880 RESID 33 (V): CB 31.468 31.468 31.299 0.169 RESID 33 (V): H 8.430 8.430 7.865 0.565 RESID 34 (L): N 118.815 118.815 120.336 -1.521 RESID 34 (L): HA 3.994 3.994 3.947 0.047 RESID 34 (L): CA 58.433 58.433 58.187 0.246 RESID 34 (L): CB 41.543 41.543 41.118 0.425 RESID 34 (L): H 8.424 8.424 7.620 0.803 RESID 35 (A): N 122.308 122.308 122.433 -0.125 RESID 35 (A): HA 3.993 3.993 3.986 0.007 RESID 35 (A): CA 55.704 55.704 55.289 0.415 RESID 35 (A): CB 18.446 18.446 18.043 0.404 RESID 35 (A): H 8.646 8.646 8.168 0.478 RESID 36 (L): N 118.240 118.240 119.712 -1.472 RESID 36 (L): HA 4.058 4.058 3.894 0.164 RESID 36 (L): CA 58.078 58.078 57.950 0.128 RESID 36 (L): CB 42.030 42.030 42.114 -0.084 RESID 36 (L): H 8.442 8.442 8.193 0.249 RESID 37 (L): N 117.383 117.383 119.171 -1.788 RESID 37 (L): HA 4.088 4.088 3.840 0.248 RESID 37 (L): CA 57.666 57.666 58.391 -0.725 RESID 37 (L): CB 42.103 42.103 41.608 0.495 RESID 37 (L): H 8.499 8.499 7.924 0.575 RESID 38 (S): N 113.837 113.837 114.828 -0.991 RESID 38 (S): HA 4.235 4.235 4.150 0.085 RESID 38 (S): CA 61.318 61.318 62.009 -0.691 RESID 38 (S): CB 63.438 63.438 62.886 0.552 RESID 38 (S): H 8.155 8.155 8.428 -0.273 RESID 39 (H): N 119.819 119.819 121.288 -1.469 RESID 39 (H): HA 4.777 4.777 4.445 0.332 RESID 39 (H): CA 57.311 57.311 59.577 -2.266 RESID 39 (H): CB 30.793 30.793 30.072 0.721 RESID 39 (H): H 8.017 8.017 8.185 -0.168 RESID 40 (R): N 119.165 119.165 120.050 -0.885 RESID 40 (R): CA 58.769 58.769 59.957 -1.188 RESID 40 (R): H 7.785 7.785 8.428 -0.643 RESID 41 (R): N 119.761 119.761 118.722 1.039 RESID 41 (R): HA 4.116 4.116 4.081 0.035 RESID 41 (R): CA 58.911 58.911 59.032 -0.122 RESID 41 (R): CB 29.575 29.575 30.110 -0.535 RESID 41 (R): H 8.358 8.358 8.108 0.250 RESID 42 (A): N 121.554 121.554 122.839 -1.285 RESID 42 (A): HA 4.204 4.204 4.018 0.186 RESID 42 (A): CA 54.191 54.191 55.010 -0.819 RESID 42 (A): CB 18.529 18.529 18.354 0.175 RESID 42 (A): H 8.098 8.098 7.897 0.201 RESID 43 (L): N 117.383 117.383 119.275 -1.892 RESID 43 (L): HA 4.061 4.061 3.975 0.086 RESID 43 (L): CA 57.311 57.311 57.904 -0.593 RESID 43 (L): CB 42.485 42.485 41.690 0.795 RESID 43 (L): H 7.986 7.986 8.007 -0.021 RESID 44 (K): N 118.908 118.908 118.646 0.262 RESID 44 (K): HA 4.043 4.043 3.917 0.126 RESID 44 (K): CA 59.902 59.902 59.391 0.511 RESID 44 (K): CB 32.630 32.630 32.261 0.369 RESID 44 (K): H 8.258 8.258 7.806 0.452 RESID 45 (Q): N 115.858 115.858 118.952 -3.094 RESID 45 (Q): HA 4.122 4.122 4.408 -0.286 RESID 45 (Q): CA 57.393 57.393 58.188 -0.795 RESID 45 (Q): CB 28.647 28.647 28.962 -0.315 RESID 45 (Q): H 7.764 7.764 7.702 0.062 RESID 46 (K): N 117.155 117.155 117.764 -0.609 RESID 46 (K): HA 4.177 4.177 4.124 0.053 RESID 46 (K): CA 57.133 57.133 58.897 -1.764 RESID 46 (K): CB 33.007 33.007 32.894 0.113 RESID 46 (K): H 7.620 7.620 7.781 -0.161 RESID 47 (I): N 116.662 116.662 116.049 0.613 RESID 47 (I): HA 3.747 3.747 4.224 -0.477 RESID 47 (I): CA 62.689 62.689 62.092 0.597 RESID 47 (I): CB 38.674 38.674 41.703 -3.029 RESID 47 (I): H 7.570 7.570 7.656 -0.086 RESID 48 (W): N 118.880 118.880 122.366 -3.486 RESID 48 (W): HA 4.996 4.996 5.031 -0.035 RESID 48 (W): CA 55.593 55.593 55.018 0.575 RESID 48 (W): CB 28.793 28.793 31.589 -2.796 RESID 48 (W): H 8.001 8.001 7.999 0.002 N HA C CA CB H RESID 4 (P): ----- 0.009 ----- 0.043 0.330 ----- RESID 5 (V): -2.840 -0.145 ----- 0.208 -0.227 -0.052 RESID 6 (S): 2.685 0.185 ----- -0.382 1.436 0.025 RESID 7 (L): 0.909 0.011 ----- 0.738 0.358 0.564 RESID 8 (L): -1.747 0.188 ----- -1.413 0.177 -0.345 RESID 9 (T): -0.404 ----- ----- 0.160 -0.576 0.048 RESID 10 (P): ----- -0.072 ----- -0.540 -0.097 ----- RESID 11 (S): -0.832 0.023 ----- -0.330 0.621 0.161 RESID 12 (D): 0.367 -0.190 ----- 1.288 -1.101 0.478 RESID 13 (L): -3.072 0.158 ----- -1.248 3.580 -0.014 RESID 14 (D): -2.502 ----- ----- 1.813 0.120 -0.354 RESID 15 (P): ----- -0.038 ----- 0.639 0.245 ----- RESID 16 (L): 1.931 0.149 ----- -0.165 -0.104 0.748 RESID 17 (I): -0.049 -0.096 ----- 0.492 -0.289 -0.066 RESID 18 (L): 1.893 -0.020 ----- -0.080 -0.116 0.287 RESID 19 (T): -0.672 0.220 ----- 2.103 -1.351 0.179 RESID 20 (L): -2.806 -0.156 ----- 0.675 -0.117 0.665 RESID 21 (S): -1.364 -0.154 ----- 1.902 0.204 -0.407 RESID 22 (L): -0.946 -0.012 ----- -0.054 0.238 0.092 RESID 23 (I): 1.039 -0.186 ----- 1.160 -0.133 0.782 RESID 24 (L): -3.190 -0.074 ----- 0.272 0.368 -0.126 RESID 25 (V): -1.092 0.765 ----- 1.173 0.331 -0.407 RESID 26 (V): -1.320 -0.185 ----- 0.641 -0.774 0.688 RESID 27 (I): 1.384 -0.152 ----- 1.136 0.028 0.440 RESID 28 (L): -2.564 0.037 ----- 0.464 0.848 0.579 RESID 29 (V): 3.221 -0.234 ----- 1.316 0.086 0.952 RESID 30 (L): -0.619 -0.022 ----- 0.842 -0.216 1.107 RESID 31 (L): -1.837 -0.044 ----- -0.135 0.372 0.679 RESID 32 (T): 2.469 0.391 ----- 2.229 -0.807 0.218 RESID 33 (V): -1.915 -0.207 ----- 0.880 0.169 0.565 RESID 34 (L): -1.521 0.047 ----- 0.246 0.425 0.803 RESID 35 (A): -0.125 0.007 ----- 0.415 0.404 0.478 RESID 36 (L): -1.472 0.164 ----- 0.128 -0.084 0.249 RESID 37 (L): -1.788 0.248 ----- -0.725 0.495 0.575 RESID 38 (S): -0.991 0.085 ----- -0.691 0.552 -0.273 RESID 39 (H): -1.469 0.332 ----- -2.266 0.721 -0.168 RESID 40 (R): -0.885 ----- ----- -1.188 ----- -0.643 RESID 41 (R): 1.039 0.035 ----- -0.122 -0.535 0.250 RESID 42 (A): -1.285 0.186 ----- -0.819 0.175 0.201 RESID 43 (L): -1.892 0.086 ----- -0.593 0.795 -0.021 RESID 44 (K): 0.262 0.126 ----- 0.511 0.369 0.452 RESID 45 (Q): -3.094 -0.286 ----- -0.795 -0.315 0.062 RESID 46 (K): -0.609 0.053 ----- -1.764 0.113 -0.161 RESID 47 (I): 0.613 -0.477 ----- 0.597 -3.029 -0.086 RESID 48 (W): -3.486 -0.035 ----- 0.575 -2.796 0.002 DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 42 Average Difference: 0.728 +/- 1.704 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 42 Average Difference: -0.017 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 45 Average Difference: -0.208 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 45 Average Difference: -0.000 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 42 Average Difference: -0.219 +/- 0.413 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.278 -0.816 RESID 4 (P): HA 4.442 4.442 4.327 0.115 RESID 4 (P): CA 63.352 63.352 63.245 0.107 RESID 4 (P): CB 31.915 31.915 32.298 -0.383 RESID 5 (V): N 119.530 119.530 115.942 3.588 RESID 5 (V): HA 4.065 4.065 4.340 -0.275 RESID 5 (V): CA 62.546 62.546 61.649 0.897 RESID 5 (V): CB 32.452 32.452 32.940 -0.488 RESID 5 (V): H 8.193 8.193 8.072 0.121 RESID 6 (S): N 118.536 118.536 119.471 -0.935 RESID 6 (S): HA 4.474 4.474 4.502 -0.028 RESID 6 (S): CA 58.259 58.259 58.481 -0.222 RESID 6 (S): CB 64.180 64.180 63.223 0.957 RESID 6 (S): H 8.246 8.246 8.533 -0.287 RESID 7 (L): N 124.072 124.072 121.263 2.809 RESID 7 (L): HA 4.268 4.268 4.466 -0.198 RESID 7 (L): CA 55.879 55.879 54.153 1.726 RESID 7 (L): CB 42.888 42.888 43.374 -0.486 RESID 7 (L): H 8.428 8.428 7.363 1.065 RESID 8 (L): N 118.780 118.780 118.236 0.544 RESID 8 (L): HA 4.384 4.384 4.801 -0.417 RESID 8 (L): CA 54.808 54.808 54.490 0.318 RESID 8 (L): CB 42.968 42.968 42.722 0.246 RESID 8 (L): H 7.911 7.911 8.186 -0.275 RESID 9 (T): N 114.528 114.528 112.449 2.079 RESID 9 (T): CA 59.552 59.552 58.175 1.377 RESID 9 (T): CB 69.588 69.588 70.945 -1.357 RESID 9 (T): H 8.030 8.030 7.869 0.161 RESID 10 (P): HA 4.369 4.369 4.377 -0.008 RESID 10 (P): CA 64.206 64.206 65.020 -0.814 RESID 10 (P): CB 31.927 31.927 31.994 -0.066 RESID 11 (S): N 113.430 113.430 113.383 0.047 RESID 11 (S): HA 4.293 4.293 4.321 -0.028 RESID 11 (S): CA 59.677 59.677 59.933 -0.256 RESID 11 (S): CB 63.851 63.851 62.967 0.885 RESID 11 (S): H 8.217 8.217 7.930 0.287 RESID 12 (D): N 120.212 120.212 119.882 0.330 RESID 12 (D): HA 4.626 4.626 4.785 -0.159 RESID 12 (D): CA 54.709 54.709 53.252 1.457 RESID 12 (D): CB 41.453 41.453 41.735 -0.282 RESID 12 (D): H 8.122 8.122 7.540 0.582 RESID 13 (L): N 120.144 120.144 123.724 -3.580 RESID 13 (L): HA 4.336 4.336 4.172 0.164 RESID 13 (L): CA 54.588 54.588 55.682 -1.094 RESID 13 (L): CB 43.298 43.298 40.961 2.337 RESID 13 (L): H 7.719 7.719 7.592 0.127 RESID 14 (D): N 123.659 123.659 126.628 -2.969 RESID 14 (D): CA 53.538 53.538 51.840 1.698 RESID 14 (D): CB 43.171 43.171 42.440 0.731 RESID 14 (D): H 8.289 8.289 8.579 -0.290 RESID 15 (P): HA 4.252 4.252 4.415 -0.163 RESID 15 (P): CA 65.531 65.531 64.268 1.263 RESID 15 (P): CB 32.324 32.324 32.201 0.123 RESID 16 (L): N 120.965 120.965 119.069 1.896 RESID 16 (L): HA 4.175 4.175 4.008 0.167 RESID 16 (L): CA 58.452 58.452 57.597 0.855 RESID 16 (L): CB 41.335 41.335 41.824 -0.489 RESID 16 (L): H 8.639 8.639 7.811 0.828 RESID 17 (I): N 118.865 118.865 117.560 1.305 RESID 17 (I): HA 3.706 3.706 3.832 -0.126 RESID 17 (I): CA 64.333 64.333 63.417 0.916 RESID 17 (I): CB 36.708 36.708 36.916 -0.208 RESID 17 (I): H 7.831 7.831 8.103 -0.272 RESID 18 (L): N 121.654 121.654 119.687 1.967 RESID 18 (L): HA 4.003 4.003 4.044 -0.041 RESID 18 (L): CA 58.669 58.669 58.596 0.073 RESID 18 (L): CB 41.728 41.728 41.613 0.115 RESID 18 (L): H 8.229 8.229 7.781 0.448 RESID 19 (T): N 115.361 115.361 114.505 0.856 RESID 19 (T): HA 4.252 4.252 4.081 0.171 RESID 19 (T): CA 68.380 68.380 65.687 2.693 RESID 19 (T): CB 67.094 67.094 68.367 -1.273 RESID 19 (T): H 7.951 7.951 7.940 0.011 RESID 20 (L): N 119.190 119.190 122.316 -3.126 RESID 20 (L): HA 3.962 3.962 4.185 -0.223 RESID 20 (L): CA 58.313 58.313 57.658 0.654 RESID 20 (L): CB 41.808 41.808 41.779 0.029 RESID 20 (L): H 8.334 8.334 7.675 0.659 RESID 21 (S): N 114.597 114.597 115.597 -1.000 RESID 21 (S): HA 4.027 4.027 4.185 -0.158 RESID 21 (S): CA 63.605 63.605 61.803 1.802 RESID 21 (S): CB 63.022 63.022 63.037 -0.015 RESID 21 (S): H 8.195 8.195 8.458 -0.263 RESID 22 (L): N 120.987 120.987 122.311 -1.324 RESID 22 (L): HA 3.996 3.996 3.942 0.054 RESID 22 (L): CA 58.134 58.134 57.997 0.137 RESID 22 (L): CB 41.602 41.602 42.067 -0.465 RESID 22 (L): H 7.881 7.881 7.758 0.123 RESID 23 (I): N 118.022 118.022 115.873 2.149 RESID 23 (I): HA 3.480 3.480 3.714 -0.234 RESID 23 (I): CA 65.768 65.768 64.442 1.326 RESID 23 (I): CB 37.263 37.263 37.574 -0.311 RESID 23 (I): H 7.987 7.987 7.469 0.518 RESID 24 (L): N 118.701 118.701 122.069 -3.368 RESID 24 (L): HA 3.925 3.925 4.130 -0.205 RESID 24 (L): CA 58.586 58.586 58.187 0.399 RESID 24 (L): CB 41.621 41.621 41.525 0.096 RESID 24 (L): H 8.174 8.174 7.647 0.527 RESID 25 (V): N 117.708 117.708 119.220 -1.512 RESID 25 (V): HA 4.427 4.427 3.688 0.739 RESID 25 (V): CA 67.708 67.708 66.932 0.776 RESID 25 (V): CB 31.539 31.539 30.949 0.590 RESID 25 (V): H 8.118 8.118 8.575 -0.457 RESID 26 (V): N 118.872 118.872 120.476 -1.604 RESID 26 (V): HA 3.373 3.373 3.675 -0.302 RESID 26 (V): CA 67.852 67.852 66.756 1.096 RESID 26 (V): CB 30.970 30.970 31.222 -0.252 RESID 26 (V): H 8.140 8.140 7.573 0.567 RESID 27 (I): N 118.715 118.715 117.276 1.439 RESID 27 (I): HA 3.527 3.527 3.692 -0.165 RESID 27 (I): CA 65.922 65.922 64.852 1.070 RESID 27 (I): CB 37.327 37.327 37.274 0.053 RESID 27 (I): H 8.336 8.336 7.637 0.699 RESID 28 (L): N 119.343 119.343 121.621 -2.278 RESID 28 (L): HA 3.981 3.981 3.936 0.045 RESID 28 (L): CA 58.626 58.626 58.136 0.490 RESID 28 (L): CB 41.415 41.415 40.774 0.641 RESID 28 (L): H 8.494 8.494 7.929 0.565 RESID 29 (V): N 121.451 121.451 118.224 3.227 RESID 29 (V): HA 3.464 3.464 3.633 -0.169 RESID 29 (V): CA 67.682 67.682 66.724 0.958 RESID 29 (V): CB 31.172 31.172 31.738 -0.566 RESID 29 (V): H 8.696 8.696 7.620 1.076 RESID 30 (L): N 119.811 119.811 120.794 -0.983 RESID 30 (L): HA 3.901 3.901 3.896 0.005 RESID 30 (L): CA 58.783 58.783 58.099 0.684 RESID 30 (L): CB 41.515 41.515 41.863 -0.348 RESID 30 (L): H 8.534 8.534 7.614 0.920 RESID 31 (L): N 117.365 117.365 118.173 -0.808 RESID 31 (L): HA 3.946 3.946 3.916 0.030 RESID 31 (L): CA 58.443 58.443 58.793 -0.350 RESID 31 (L): CB 41.802 41.802 41.539 0.263 RESID 31 (L): H 8.770 8.770 8.085 0.685 RESID 32 (T): N 116.494 116.494 114.063 2.431 RESID 32 (T): HA 4.311 4.311 3.904 0.407 RESID 32 (T): CA 68.534 68.534 65.981 2.553 RESID 32 (T): CB 67.727 67.727 68.041 -0.314 RESID 32 (T): H 8.016 8.016 7.763 0.253 RESID 33 (V): N 120.644 120.644 122.483 -1.839 RESID 33 (V): HA 3.499 3.499 3.593 -0.094 RESID 33 (V): CA 67.605 67.605 66.576 1.029 RESID 33 (V): CB 31.468 31.468 31.537 -0.069 RESID 33 (V): H 8.430 8.430 8.167 0.263 RESID 34 (L): N 118.815 118.815 120.225 -1.410 RESID 34 (L): HA 3.994 3.994 3.936 0.058 RESID 34 (L): CA 58.433 58.433 58.236 0.197 RESID 34 (L): CB 41.543 41.543 41.183 0.360 RESID 34 (L): H 8.424 8.424 7.603 0.821 RESID 35 (A): N 122.308 122.308 122.823 -0.515 RESID 35 (A): HA 3.993 3.993 4.097 -0.104 RESID 35 (A): CA 55.704 55.704 54.965 0.739 RESID 35 (A): CB 18.446 18.446 18.312 0.134 RESID 35 (A): H 8.646 8.646 7.921 0.725 RESID 36 (L): N 118.240 118.240 119.687 -1.447 RESID 36 (L): HA 4.058 4.058 3.938 0.120 RESID 36 (L): CA 58.078 58.078 57.863 0.215 RESID 36 (L): CB 42.030 42.030 42.056 -0.026 RESID 36 (L): H 8.442 8.442 8.140 0.302 RESID 37 (L): N 117.383 117.383 118.572 -1.189 RESID 37 (L): HA 4.088 4.088 3.878 0.210 RESID 37 (L): CA 57.666 57.666 58.443 -0.777 RESID 37 (L): CB 42.103 42.103 41.867 0.236 RESID 37 (L): H 8.499 8.499 8.193 0.306 RESID 38 (S): N 113.837 113.837 115.243 -1.406 RESID 38 (S): HA 4.235 4.235 4.031 0.204 RESID 38 (S): CA 61.318 61.318 61.823 -0.505 RESID 38 (S): CB 63.438 63.438 63.001 0.438 RESID 38 (S): H 8.155 8.155 8.665 -0.510 RESID 39 (H): N 119.819 119.819 122.481 -2.662 RESID 39 (H): HA 4.777 4.777 4.306 0.471 RESID 39 (H): CA 57.311 57.311 59.576 -2.265 RESID 39 (H): CB 30.793 30.793 29.864 0.929 RESID 39 (H): H 8.017 8.017 8.525 -0.508 RESID 40 (R): N 119.165 119.165 119.276 -0.111 RESID 40 (R): CA 58.769 58.769 59.778 -1.009 RESID 40 (R): H 7.785 7.785 8.024 -0.239 RESID 41 (R): N 119.761 119.761 119.758 0.003 RESID 41 (R): HA 4.116 4.116 4.059 0.057 RESID 41 (R): CA 58.911 58.911 59.164 -0.253 RESID 41 (R): CB 29.575 29.575 30.012 -0.437 RESID 41 (R): H 8.358 8.358 8.211 0.147 RESID 42 (A): N 121.554 121.554 122.101 -0.547 RESID 42 (A): HA 4.204 4.204 4.009 0.195 RESID 42 (A): CA 54.191 54.191 55.067 -0.876 RESID 42 (A): CB 18.529 18.529 18.039 0.490 RESID 42 (A): H 8.098 8.098 8.134 -0.036 RESID 43 (L): N 117.383 117.383 118.367 -0.984 RESID 43 (L): HA 4.061 4.061 3.840 0.221 RESID 43 (L): CA 57.311 57.311 57.466 -0.155 RESID 43 (L): CB 42.485 42.485 41.635 0.850 RESID 43 (L): H 7.986 7.986 7.889 0.097 RESID 44 (K): N 118.908 118.908 118.429 0.479 RESID 44 (K): HA 4.043 4.043 3.950 0.093 RESID 44 (K): CA 59.902 59.902 59.644 0.258 RESID 44 (K): CB 32.630 32.630 32.176 0.454 RESID 44 (K): H 8.258 8.258 8.178 0.080 RESID 45 (Q): N 115.858 115.858 119.367 -3.509 RESID 45 (Q): HA 4.122 4.122 4.274 -0.152 RESID 45 (Q): CA 57.393 57.393 58.343 -0.949 RESID 45 (Q): CB 28.647 28.647 28.907 -0.260 RESID 45 (Q): H 7.764 7.764 7.920 -0.156 RESID 46 (K): N 117.155 117.155 117.726 -0.571 RESID 46 (K): HA 4.177 4.177 4.131 0.046 RESID 46 (K): CA 57.133 57.133 58.703 -1.570 RESID 46 (K): CB 33.007 33.007 32.935 0.072 RESID 46 (K): H 7.620 7.620 7.727 -0.107 RESID 47 (I): N 116.662 116.662 116.589 0.073 RESID 47 (I): HA 3.747 3.747 4.202 -0.455 RESID 47 (I): CA 62.689 62.689 62.110 0.579 RESID 47 (I): CB 38.674 38.674 41.306 -2.632 RESID 47 (I): H 7.570 7.570 7.600 -0.030 RESID 48 (W): N 118.880 118.880 122.167 -3.287 RESID 48 (W): HA 4.996 4.996 5.051 -0.055 RESID 48 (W): CA 55.593 55.593 54.509 1.084 RESID 48 (W): CB 28.793 28.793 30.860 -2.067 RESID 48 (W): H 8.001 8.001 7.982 0.019 N HA C CA CB H RESID 4 (P): ----- 0.115 ----- 0.107 -0.383 ----- RESID 5 (V): 3.588 -0.275 ----- 0.897 -0.488 0.121 RESID 6 (S): -0.935 -0.028 ----- -0.222 0.957 -0.287 RESID 7 (L): 2.809 -0.198 ----- 1.726 -0.486 1.065 RESID 8 (L): 0.544 -0.417 ----- 0.318 0.246 -0.275 RESID 9 (T): 2.079 ----- ----- 1.377 -1.357 0.161 RESID 10 (P): ----- -0.008 ----- -0.814 -0.066 ----- RESID 11 (S): 0.047 -0.028 ----- -0.256 0.885 0.287 RESID 12 (D): 0.330 -0.159 ----- 1.457 -0.282 0.582 RESID 13 (L): -3.580 0.164 ----- -1.094 2.337 0.127 RESID 14 (D): -2.969 ----- ----- 1.698 0.731 -0.290 RESID 15 (P): ----- -0.163 ----- 1.263 0.123 ----- RESID 16 (L): 1.896 0.167 ----- 0.855 -0.489 0.828 RESID 17 (I): 1.305 -0.126 ----- 0.916 -0.208 -0.272 RESID 18 (L): 1.967 -0.041 ----- 0.073 0.115 0.448 RESID 19 (T): 0.856 0.171 ----- 2.693 -1.273 0.011 RESID 20 (L): -3.126 -0.223 ----- 0.654 0.029 0.659 RESID 21 (S): -1.000 -0.158 ----- 1.802 -0.015 -0.263 RESID 22 (L): -1.324 0.054 ----- 0.137 -0.465 0.123 RESID 23 (I): 2.149 -0.234 ----- 1.326 -0.311 0.518 RESID 24 (L): -3.368 -0.205 ----- 0.399 0.096 0.527 RESID 25 (V): -1.512 0.739 ----- 0.776 0.590 -0.457 RESID 26 (V): -1.604 -0.302 ----- 1.096 -0.252 0.567 RESID 27 (I): 1.439 -0.165 ----- 1.070 0.053 0.699 RESID 28 (L): -2.278 0.045 ----- 0.490 0.641 0.565 RESID 29 (V): 3.227 -0.169 ----- 0.958 -0.566 1.076 RESID 30 (L): -0.983 0.005 ----- 0.684 -0.348 0.920 RESID 31 (L): -0.808 0.030 ----- -0.350 0.263 0.685 RESID 32 (T): 2.431 0.407 ----- 2.553 -0.314 0.253 RESID 33 (V): -1.839 -0.094 ----- 1.029 -0.069 0.263 RESID 34 (L): -1.410 0.058 ----- 0.197 0.360 0.821 RESID 35 (A): -0.515 -0.104 ----- 0.739 0.134 0.725 RESID 36 (L): -1.447 0.120 ----- 0.215 -0.026 0.302 RESID 37 (L): -1.189 0.210 ----- -0.777 0.236 0.306 RESID 38 (S): -1.406 0.204 ----- -0.505 0.438 -0.510 RESID 39 (H): -2.662 0.471 ----- -2.265 0.929 -0.508 RESID 40 (R): -0.111 ----- ----- -1.009 ----- -0.239 RESID 41 (R): 0.003 0.057 ----- -0.253 -0.437 0.147 RESID 42 (A): -0.547 0.195 ----- -0.876 0.490 -0.036 RESID 43 (L): -0.984 0.221 ----- -0.155 0.850 0.097 RESID 44 (K): 0.479 0.093 ----- 0.258 0.454 0.080 RESID 45 (Q): -3.509 -0.152 ----- -0.949 -0.260 -0.156 RESID 46 (K): -0.571 0.046 ----- -1.570 0.072 -0.107 RESID 47 (I): 0.073 -0.455 ----- 0.579 -2.632 -0.030 RESID 48 (W): -3.287 -0.055 ----- 1.084 -2.067 0.019 DATA CS_STAT_INFO N RMS: 1.949 ppm Count: 42 Average Difference: 0.422 +/- 1.926 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 42 Average Difference: 0.004 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 45 Average Difference: -0.407 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 45 Average Difference: 0.057 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 42 Average Difference: -0.227 +/- 0.433 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.302 0.161 RESID 4 (P): HA 4.442 4.442 4.310 0.132 RESID 4 (P): CA 63.352 63.352 63.671 -0.319 RESID 4 (P): CB 31.915 31.915 31.905 0.010 RESID 5 (V): N 119.530 119.530 121.856 -2.326 RESID 5 (V): HA 4.065 4.065 4.199 -0.134 RESID 5 (V): CA 62.546 62.546 62.782 -0.236 RESID 5 (V): CB 32.452 32.452 31.925 0.527 RESID 5 (V): H 8.193 8.193 8.244 -0.051 RESID 6 (S): N 118.536 118.536 115.883 2.653 RESID 6 (S): HA 4.474 4.474 4.431 0.043 RESID 6 (S): CA 58.259 58.259 57.888 0.371 RESID 6 (S): CB 64.180 64.180 62.789 1.391 RESID 6 (S): H 8.246 8.246 8.124 0.121 RESID 7 (L): N 124.072 124.072 123.172 0.900 RESID 7 (L): HA 4.268 4.268 4.200 0.068 RESID 7 (L): CA 55.879 55.879 55.053 0.826 RESID 7 (L): CB 42.888 42.888 42.869 0.019 RESID 7 (L): H 8.428 8.428 7.754 0.674 RESID 8 (L): N 118.780 118.780 123.626 -4.846 RESID 8 (L): HA 4.384 4.384 4.455 -0.071 RESID 8 (L): CA 54.808 54.808 54.603 0.204 RESID 8 (L): CB 42.968 42.968 41.237 1.731 RESID 8 (L): H 7.911 7.911 8.377 -0.466 RESID 9 (T): N 114.528 114.528 118.531 -4.003 RESID 9 (T): CA 59.552 59.552 59.201 0.351 RESID 9 (T): CB 69.588 69.588 69.792 -0.204 RESID 9 (T): H 8.030 8.030 7.968 0.062 RESID 10 (P): HA 4.369 4.369 4.328 0.041 RESID 10 (P): CA 64.206 64.206 64.896 -0.690 RESID 10 (P): CB 31.927 31.927 31.630 0.297 RESID 11 (S): N 113.430 113.430 112.999 0.431 RESID 11 (S): HA 4.293 4.293 4.264 0.029 RESID 11 (S): CA 59.677 59.677 60.062 -0.385 RESID 11 (S): CB 63.851 63.851 63.059 0.792 RESID 11 (S): H 8.217 8.217 8.043 0.174 RESID 12 (D): N 120.212 120.212 120.449 -0.237 RESID 12 (D): HA 4.626 4.626 4.799 -0.173 RESID 12 (D): CA 54.709 54.709 53.579 1.130 RESID 12 (D): CB 41.453 41.453 42.311 -0.858 RESID 12 (D): H 8.122 8.122 7.698 0.424 RESID 13 (L): N 120.144 120.144 124.089 -3.945 RESID 13 (L): HA 4.336 4.336 4.190 0.146 RESID 13 (L): CA 54.588 54.588 55.159 -0.571 RESID 13 (L): CB 43.298 43.298 41.279 2.019 RESID 13 (L): H 7.719 7.719 7.570 0.149 RESID 14 (D): N 123.659 123.659 126.924 -3.265 RESID 14 (D): CA 53.538 53.538 54.639 -1.101 RESID 14 (D): CB 43.171 43.171 40.041 3.130 RESID 14 (D): H 8.289 8.289 8.515 -0.226 RESID 15 (P): HA 4.252 4.252 4.146 0.106 RESID 15 (P): CA 65.531 65.531 65.248 0.283 RESID 15 (P): CB 32.324 32.324 32.052 0.272 RESID 16 (L): N 120.965 120.965 118.764 2.201 RESID 16 (L): HA 4.175 4.175 4.090 0.085 RESID 16 (L): CA 58.452 58.452 58.010 0.442 RESID 16 (L): CB 41.335 41.335 41.070 0.265 RESID 16 (L): H 8.639 8.639 7.901 0.738 RESID 17 (I): N 118.865 118.865 118.243 0.622 RESID 17 (I): HA 3.706 3.706 3.842 -0.136 RESID 17 (I): CA 64.333 64.333 63.946 0.387 RESID 17 (I): CB 36.708 36.708 37.135 -0.427 RESID 17 (I): H 7.831 7.831 7.934 -0.103 RESID 18 (L): N 121.654 121.654 120.307 1.347 RESID 18 (L): HA 4.003 4.003 4.059 -0.056 RESID 18 (L): CA 58.669 58.669 58.325 0.344 RESID 18 (L): CB 41.728 41.728 41.602 0.126 RESID 18 (L): H 8.229 8.229 8.212 0.017 RESID 19 (T): N 115.361 115.361 116.311 -0.950 RESID 19 (T): HA 4.252 4.252 4.055 0.197 RESID 19 (T): CA 68.380 68.380 67.027 1.353 RESID 19 (T): CB 67.094 67.094 68.816 -1.722 RESID 19 (T): H 7.951 7.951 7.566 0.385 RESID 20 (L): N 119.190 119.190 121.466 -2.276 RESID 20 (L): HA 3.962 3.962 4.138 -0.176 RESID 20 (L): CA 58.313 58.313 57.404 0.909 RESID 20 (L): CB 41.808 41.808 41.960 -0.152 RESID 20 (L): H 8.334 8.334 7.559 0.775 RESID 21 (S): N 114.597 114.597 115.452 -0.855 RESID 21 (S): HA 4.027 4.027 4.221 -0.194 RESID 21 (S): CA 63.605 63.605 61.798 1.807 RESID 21 (S): CB 63.022 63.022 63.109 -0.087 RESID 21 (S): H 8.195 8.195 8.299 -0.104 RESID 22 (L): N 120.987 120.987 122.923 -1.936 RESID 22 (L): HA 3.996 3.996 3.983 0.013 RESID 22 (L): CA 58.134 58.134 58.264 -0.130 RESID 22 (L): CB 41.602 41.602 42.092 -0.490 RESID 22 (L): H 7.881 7.881 7.752 0.129 RESID 23 (I): N 118.022 118.022 115.928 2.094 RESID 23 (I): HA 3.480 3.480 3.729 -0.249 RESID 23 (I): CA 65.768 65.768 64.496 1.272 RESID 23 (I): CB 37.263 37.263 37.472 -0.209 RESID 23 (I): H 7.987 7.987 7.496 0.491 RESID 24 (L): N 118.701 118.701 122.121 -3.420 RESID 24 (L): HA 3.925 3.925 4.111 -0.186 RESID 24 (L): CA 58.586 58.586 58.147 0.439 RESID 24 (L): CB 41.621 41.621 41.449 0.172 RESID 24 (L): H 8.174 8.174 7.609 0.565 RESID 25 (V): N 117.708 117.708 119.254 -1.546 RESID 25 (V): HA 4.427 4.427 3.722 0.705 RESID 25 (V): CA 67.708 67.708 66.104 1.604 RESID 25 (V): CB 31.539 31.539 31.344 0.195 RESID 25 (V): H 8.118 8.118 8.347 -0.229 RESID 26 (V): N 118.872 118.872 120.753 -1.881 RESID 26 (V): HA 3.373 3.373 3.584 -0.211 RESID 26 (V): CA 67.852 67.852 67.299 0.553 RESID 26 (V): CB 30.970 30.970 31.888 -0.918 RESID 26 (V): H 8.140 8.140 7.742 0.398 RESID 27 (I): N 118.715 118.715 117.090 1.625 RESID 27 (I): HA 3.527 3.527 3.768 -0.241 RESID 27 (I): CA 65.922 65.922 64.858 1.064 RESID 27 (I): CB 37.327 37.327 37.318 0.009 RESID 27 (I): H 8.336 8.336 7.998 0.338 RESID 28 (L): N 119.343 119.343 121.800 -2.457 RESID 28 (L): HA 3.981 3.981 3.987 -0.006 RESID 28 (L): CA 58.626 58.626 58.218 0.408 RESID 28 (L): CB 41.415 41.415 40.749 0.666 RESID 28 (L): H 8.494 8.494 7.530 0.964 RESID 29 (V): N 121.451 121.451 117.583 3.868 RESID 29 (V): HA 3.464 3.464 3.683 -0.219 RESID 29 (V): CA 67.682 67.682 66.570 1.112 RESID 29 (V): CB 31.172 31.172 31.211 -0.039 RESID 29 (V): H 8.696 8.696 7.600 1.096 RESID 30 (L): N 119.811 119.811 120.659 -0.848 RESID 30 (L): HA 3.901 3.901 4.027 -0.126 RESID 30 (L): CA 58.783 58.783 57.675 1.108 RESID 30 (L): CB 41.515 41.515 41.800 -0.284 RESID 30 (L): H 8.534 8.534 7.430 1.104 RESID 31 (L): N 117.365 117.365 120.092 -2.727 RESID 31 (L): HA 3.946 3.946 4.031 -0.085 RESID 31 (L): CA 58.443 58.443 58.146 0.297 RESID 31 (L): CB 41.802 41.802 41.290 0.512 RESID 31 (L): H 8.770 8.770 8.267 0.503 RESID 32 (T): N 116.494 116.494 113.986 2.508 RESID 32 (T): HA 4.311 4.311 3.890 0.421 RESID 32 (T): CA 68.534 68.534 66.453 2.081 RESID 32 (T): CB 67.727 67.727 68.406 -0.679 RESID 32 (T): H 8.016 8.016 7.722 0.294 RESID 33 (V): N 120.644 120.644 122.062 -1.418 RESID 33 (V): HA 3.499 3.499 3.622 -0.123 RESID 33 (V): CA 67.605 67.605 66.619 0.986 RESID 33 (V): CB 31.468 31.468 31.680 -0.212 RESID 33 (V): H 8.430 8.430 7.486 0.944 RESID 34 (L): N 118.815 118.815 120.140 -1.325 RESID 34 (L): HA 3.994 3.994 3.988 0.006 RESID 34 (L): CA 58.433 58.433 57.929 0.503 RESID 34 (L): CB 41.543 41.543 41.113 0.430 RESID 34 (L): H 8.424 8.424 7.515 0.909 RESID 35 (A): N 122.308 122.308 122.435 -0.127 RESID 35 (A): HA 3.993 3.993 3.974 0.019 RESID 35 (A): CA 55.704 55.704 55.325 0.378 RESID 35 (A): CB 18.446 18.446 18.032 0.414 RESID 35 (A): H 8.646 8.646 8.423 0.223 RESID 36 (L): N 118.240 118.240 119.936 -1.696 RESID 36 (L): HA 4.058 4.058 3.978 0.080 RESID 36 (L): CA 58.078 58.078 57.813 0.265 RESID 36 (L): CB 42.030 42.030 42.109 -0.079 RESID 36 (L): H 8.442 8.442 8.174 0.268 RESID 37 (L): N 117.383 117.383 119.437 -2.054 RESID 37 (L): HA 4.088 4.088 3.892 0.196 RESID 37 (L): CA 57.666 57.666 58.369 -0.703 RESID 37 (L): CB 42.103 42.103 41.284 0.819 RESID 37 (L): H 8.499 8.499 7.943 0.556 RESID 38 (S): N 113.837 113.837 114.576 -0.739 RESID 38 (S): HA 4.235 4.235 4.171 0.064 RESID 38 (S): CA 61.318 61.318 62.022 -0.704 RESID 38 (S): CB 63.438 63.438 62.895 0.542 RESID 38 (S): H 8.155 8.155 8.371 -0.216 RESID 39 (H): N 119.819 119.819 121.448 -1.629 RESID 39 (H): HA 4.777 4.777 4.226 0.551 RESID 39 (H): CA 57.311 57.311 59.844 -2.533 RESID 39 (H): CB 30.793 30.793 30.178 0.615 RESID 39 (H): H 8.017 8.017 8.332 -0.315 RESID 40 (R): N 119.165 119.165 119.033 0.132 RESID 40 (R): CA 58.769 58.769 60.076 -1.307 RESID 40 (R): H 7.785 7.785 8.407 -0.622 RESID 41 (R): N 119.761 119.761 119.247 0.514 RESID 41 (R): HA 4.116 4.116 4.040 0.076 RESID 41 (R): CA 58.911 58.911 59.141 -0.230 RESID 41 (R): CB 29.575 29.575 30.102 -0.527 RESID 41 (R): H 8.358 8.358 7.953 0.405 RESID 42 (A): N 121.554 121.554 122.641 -1.087 RESID 42 (A): HA 4.204 4.204 4.047 0.157 RESID 42 (A): CA 54.191 54.191 55.122 -0.931 RESID 42 (A): CB 18.529 18.529 18.500 0.029 RESID 42 (A): H 8.098 8.098 8.461 -0.363 RESID 43 (L): N 117.383 117.383 119.521 -2.138 RESID 43 (L): HA 4.061 4.061 3.977 0.084 RESID 43 (L): CA 57.311 57.311 57.752 -0.441 RESID 43 (L): CB 42.485 42.485 41.802 0.683 RESID 43 (L): H 7.986 7.986 7.814 0.172 RESID 44 (K): N 118.908 118.908 118.673 0.235 RESID 44 (K): HA 4.043 4.043 3.896 0.147 RESID 44 (K): CA 59.902 59.902 59.484 0.418 RESID 44 (K): CB 32.630 32.630 32.268 0.362 RESID 44 (K): H 8.258 8.258 8.105 0.153 RESID 45 (Q): N 115.858 115.858 118.785 -2.927 RESID 45 (Q): HA 4.122 4.122 4.389 -0.267 RESID 45 (Q): CA 57.393 57.393 58.236 -0.843 RESID 45 (Q): CB 28.647 28.647 28.961 -0.314 RESID 45 (Q): H 7.764 7.764 7.790 -0.026 RESID 46 (K): N 117.155 117.155 117.812 -0.657 RESID 46 (K): HA 4.177 4.177 4.126 0.051 RESID 46 (K): CA 57.133 57.133 58.873 -1.740 RESID 46 (K): CB 33.007 33.007 32.872 0.135 RESID 46 (K): H 7.620 7.620 7.790 -0.170 RESID 47 (I): N 116.662 116.662 116.296 0.366 RESID 47 (I): HA 3.747 3.747 4.235 -0.488 RESID 47 (I): CA 62.689 62.689 62.136 0.553 RESID 47 (I): CB 38.674 38.674 41.835 -3.161 RESID 47 (I): H 7.570 7.570 7.631 -0.061 RESID 48 (W): N 118.880 118.880 122.235 -3.355 RESID 48 (W): HA 4.996 4.996 5.064 -0.069 RESID 48 (W): CA 55.593 55.593 54.742 0.851 RESID 48 (W): CB 28.793 28.793 30.777 -1.984 RESID 48 (W): H 8.001 8.001 8.103 -0.102 N HA C CA CB H RESID 4 (P): ----- 0.132 ----- -0.319 0.010 ----- RESID 5 (V): -2.326 -0.134 ----- -0.236 0.527 -0.051 RESID 6 (S): 2.653 0.043 ----- 0.371 1.391 0.121 RESID 7 (L): 0.900 0.068 ----- 0.826 0.019 0.674 RESID 8 (L): -4.846 -0.071 ----- 0.204 1.731 -0.466 RESID 9 (T): -4.003 ----- ----- 0.351 -0.204 0.062 RESID 10 (P): ----- 0.041 ----- -0.690 0.297 ----- RESID 11 (S): 0.431 0.029 ----- -0.385 0.792 0.174 RESID 12 (D): -0.237 -0.173 ----- 1.130 -0.858 0.424 RESID 13 (L): -3.945 0.146 ----- -0.571 2.019 0.149 RESID 14 (D): -3.265 ----- ----- -1.101 3.130 -0.226 RESID 15 (P): ----- 0.106 ----- 0.283 0.272 ----- RESID 16 (L): 2.201 0.085 ----- 0.442 0.265 0.738 RESID 17 (I): 0.622 -0.136 ----- 0.387 -0.427 -0.103 RESID 18 (L): 1.347 -0.056 ----- 0.344 0.126 0.017 RESID 19 (T): -0.950 0.197 ----- 1.353 -1.722 0.385 RESID 20 (L): -2.276 -0.176 ----- 0.909 -0.152 0.775 RESID 21 (S): -0.855 -0.194 ----- 1.807 -0.087 -0.104 RESID 22 (L): -1.936 0.013 ----- -0.130 -0.490 0.129 RESID 23 (I): 2.094 -0.249 ----- 1.272 -0.209 0.491 RESID 24 (L): -3.420 -0.186 ----- 0.439 0.172 0.565 RESID 25 (V): -1.546 0.705 ----- 1.604 0.195 -0.229 RESID 26 (V): -1.881 -0.211 ----- 0.553 -0.918 0.398 RESID 27 (I): 1.625 -0.241 ----- 1.064 0.009 0.338 RESID 28 (L): -2.457 -0.006 ----- 0.408 0.666 0.964 RESID 29 (V): 3.868 -0.219 ----- 1.112 -0.039 1.096 RESID 30 (L): -0.848 -0.126 ----- 1.108 -0.284 1.104 RESID 31 (L): -2.727 -0.085 ----- 0.297 0.512 0.503 RESID 32 (T): 2.508 0.421 ----- 2.081 -0.679 0.294 RESID 33 (V): -1.418 -0.123 ----- 0.986 -0.212 0.944 RESID 34 (L): -1.325 0.006 ----- 0.503 0.430 0.909 RESID 35 (A): -0.127 0.019 ----- 0.378 0.414 0.223 RESID 36 (L): -1.696 0.080 ----- 0.265 -0.079 0.268 RESID 37 (L): -2.054 0.196 ----- -0.703 0.819 0.556 RESID 38 (S): -0.739 0.064 ----- -0.704 0.542 -0.216 RESID 39 (H): -1.629 0.551 ----- -2.533 0.615 -0.315 RESID 40 (R): 0.132 ----- ----- -1.307 ----- -0.622 RESID 41 (R): 0.514 0.076 ----- -0.230 -0.527 0.405 RESID 42 (A): -1.087 0.157 ----- -0.931 0.029 -0.363 RESID 43 (L): -2.138 0.084 ----- -0.441 0.683 0.172 RESID 44 (K): 0.235 0.147 ----- 0.418 0.362 0.153 RESID 45 (Q): -2.927 -0.267 ----- -0.843 -0.314 -0.026 RESID 46 (K): -0.657 0.051 ----- -1.740 0.135 -0.170 RESID 47 (I): 0.366 -0.488 ----- 0.553 -3.161 -0.061 RESID 48 (W): -3.355 -0.069 ----- 0.851 -1.984 -0.102 DATA CS_STAT_INFO N RMS: 2.168 ppm Count: 42 Average Difference: 0.885 +/- 2.004 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 42 Average Difference: -0.005 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 45 Average Difference: -0.210 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 45 Average Difference: -0.088 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 42 Average Difference: -0.238 +/- 0.430 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.861 -0.398 RESID 4 (P): HA 4.442 4.442 4.395 0.047 RESID 4 (P): CA 63.352 63.352 63.079 0.273 RESID 4 (P): CB 31.915 31.915 32.721 -0.806 RESID 5 (V): N 119.530 119.530 118.438 1.092 RESID 5 (V): HA 4.065 4.065 4.155 -0.090 RESID 5 (V): CA 62.546 62.546 62.156 0.390 RESID 5 (V): CB 32.452 32.452 32.049 0.403 RESID 5 (V): H 8.193 8.193 8.072 0.121 RESID 6 (S): N 118.536 118.536 115.100 3.436 RESID 6 (S): HA 4.474 4.474 4.290 0.184 RESID 6 (S): CA 58.259 58.259 58.663 -0.404 RESID 6 (S): CB 64.180 64.180 62.911 1.269 RESID 6 (S): H 8.246 8.246 8.012 0.234 RESID 7 (L): N 124.072 124.072 122.503 1.569 RESID 7 (L): HA 4.268 4.268 4.146 0.122 RESID 7 (L): CA 55.879 55.879 55.040 0.839 RESID 7 (L): CB 42.888 42.888 42.574 0.314 RESID 7 (L): H 8.428 8.428 7.963 0.465 RESID 8 (L): N 118.780 118.780 122.130 -3.350 RESID 8 (L): HA 4.384 4.384 4.307 0.077 RESID 8 (L): CA 54.808 54.808 54.421 0.387 RESID 8 (L): CB 42.968 42.968 42.100 0.868 RESID 8 (L): H 7.911 7.911 8.308 -0.397 RESID 9 (T): N 114.528 114.528 117.162 -2.634 RESID 9 (T): CA 59.552 59.552 61.209 -1.657 RESID 9 (T): CB 69.588 69.588 68.063 1.525 RESID 9 (T): H 8.030 8.030 8.555 -0.525 RESID 10 (P): HA 4.369 4.369 4.250 0.119 RESID 10 (P): CA 64.206 64.206 65.183 -0.977 RESID 10 (P): CB 31.927 31.927 31.840 0.087 RESID 11 (S): N 113.430 113.430 111.630 1.800 RESID 11 (S): HA 4.293 4.293 4.324 -0.031 RESID 11 (S): CA 59.677 59.677 59.766 -0.089 RESID 11 (S): CB 63.851 63.851 62.558 1.293 RESID 11 (S): H 8.217 8.217 8.224 -0.007 RESID 12 (D): N 120.212 120.212 120.260 -0.048 RESID 12 (D): HA 4.626 4.626 4.783 -0.157 RESID 12 (D): CA 54.709 54.709 53.527 1.182 RESID 12 (D): CB 41.453 41.453 41.724 -0.271 RESID 12 (D): H 8.122 8.122 7.904 0.218 RESID 13 (L): N 120.144 120.144 123.518 -3.374 RESID 13 (L): HA 4.336 4.336 4.247 0.089 RESID 13 (L): CA 54.588 54.588 55.636 -1.048 RESID 13 (L): CB 43.298 43.298 41.335 1.963 RESID 13 (L): H 7.719 7.719 7.470 0.249 RESID 14 (D): N 123.659 123.659 123.892 -0.233 RESID 14 (D): CA 53.538 53.538 50.945 2.593 RESID 14 (D): CB 43.171 43.171 41.009 2.162 RESID 14 (D): H 8.289 8.289 8.537 -0.248 RESID 15 (P): HA 4.252 4.252 4.198 0.054 RESID 15 (P): CA 65.531 65.531 64.378 1.153 RESID 15 (P): CB 32.324 32.324 31.798 0.526 RESID 16 (L): N 120.965 120.965 118.655 2.310 RESID 16 (L): HA 4.175 4.175 4.070 0.105 RESID 16 (L): CA 58.452 58.452 57.645 0.807 RESID 16 (L): CB 41.335 41.335 41.233 0.101 RESID 16 (L): H 8.639 8.639 8.005 0.634 RESID 17 (I): N 118.865 118.865 116.449 2.416 RESID 17 (I): HA 3.706 3.706 3.689 0.017 RESID 17 (I): CA 64.333 64.333 64.559 -0.227 RESID 17 (I): CB 36.708 36.708 36.969 -0.261 RESID 17 (I): H 7.831 7.831 7.694 0.137 RESID 18 (L): N 121.654 121.654 121.283 0.371 RESID 18 (L): HA 4.003 4.003 3.950 0.053 RESID 18 (L): CA 58.669 58.669 58.351 0.318 RESID 18 (L): CB 41.728 41.728 41.341 0.387 RESID 18 (L): H 8.229 8.229 8.209 0.020 RESID 19 (T): N 115.361 115.361 115.279 0.082 RESID 19 (T): HA 4.252 4.252 4.037 0.215 RESID 19 (T): CA 68.380 68.380 67.186 1.194 RESID 19 (T): CB 67.094 67.094 68.647 -1.554 RESID 19 (T): H 7.951 7.951 7.978 -0.027 RESID 20 (L): N 119.190 119.190 121.775 -2.585 RESID 20 (L): HA 3.962 3.962 4.168 -0.206 RESID 20 (L): CA 58.313 58.313 57.223 1.090 RESID 20 (L): CB 41.808 41.808 41.958 -0.150 RESID 20 (L): H 8.334 8.334 7.724 0.610 RESID 21 (S): N 114.597 114.597 115.640 -1.043 RESID 21 (S): HA 4.027 4.027 4.219 -0.192 RESID 21 (S): CA 63.605 63.605 61.958 1.647 RESID 21 (S): CB 63.022 63.022 63.273 -0.251 RESID 21 (S): H 8.195 8.195 8.287 -0.092 RESID 22 (L): N 120.987 120.987 123.180 -2.193 RESID 22 (L): HA 3.996 3.996 3.967 0.029 RESID 22 (L): CA 58.134 58.134 58.285 -0.151 RESID 22 (L): CB 41.602 41.602 41.947 -0.345 RESID 22 (L): H 7.881 7.881 8.156 -0.275 RESID 23 (I): N 118.022 118.022 116.009 2.013 RESID 23 (I): HA 3.480 3.480 3.735 -0.255 RESID 23 (I): CA 65.768 65.768 64.752 1.016 RESID 23 (I): CB 37.263 37.263 37.164 0.099 RESID 23 (I): H 7.987 7.987 7.583 0.404 RESID 24 (L): N 118.701 118.701 121.332 -2.631 RESID 24 (L): HA 3.925 3.925 4.106 -0.181 RESID 24 (L): CA 58.586 58.586 58.068 0.518 RESID 24 (L): CB 41.621 41.621 41.509 0.112 RESID 24 (L): H 8.174 8.174 7.477 0.697 RESID 25 (V): N 117.708 117.708 119.434 -1.726 RESID 25 (V): HA 4.427 4.427 3.626 0.801 RESID 25 (V): CA 67.708 67.708 66.890 0.818 RESID 25 (V): CB 31.539 31.539 31.617 -0.078 RESID 25 (V): H 8.118 8.118 8.399 -0.281 RESID 26 (V): N 118.872 118.872 120.723 -1.851 RESID 26 (V): HA 3.373 3.373 3.639 -0.266 RESID 26 (V): CA 67.852 67.852 66.806 1.046 RESID 26 (V): CB 30.970 30.970 31.299 -0.329 RESID 26 (V): H 8.140 8.140 7.819 0.321 RESID 27 (I): N 118.715 118.715 117.393 1.322 RESID 27 (I): HA 3.527 3.527 3.694 -0.167 RESID 27 (I): CA 65.922 65.922 64.963 0.959 RESID 27 (I): CB 37.327 37.327 37.235 0.092 RESID 27 (I): H 8.336 8.336 7.695 0.641 RESID 28 (L): N 119.343 119.343 121.589 -2.246 RESID 28 (L): HA 3.981 3.981 3.964 0.017 RESID 28 (L): CA 58.626 58.626 58.028 0.598 RESID 28 (L): CB 41.415 41.415 40.780 0.635 RESID 28 (L): H 8.494 8.494 7.735 0.759 RESID 29 (V): N 121.451 121.451 118.450 3.001 RESID 29 (V): HA 3.464 3.464 3.576 -0.112 RESID 29 (V): CA 67.682 67.682 66.776 0.906 RESID 29 (V): CB 31.172 31.172 31.720 -0.548 RESID 29 (V): H 8.696 8.696 7.884 0.812 RESID 30 (L): N 119.811 119.811 120.247 -0.436 RESID 30 (L): HA 3.901 3.901 3.969 -0.068 RESID 30 (L): CA 58.783 58.783 57.648 1.135 RESID 30 (L): CB 41.515 41.515 41.849 -0.334 RESID 30 (L): H 8.534 8.534 7.895 0.639 RESID 31 (L): N 117.365 117.365 119.672 -2.307 RESID 31 (L): HA 3.946 3.946 4.031 -0.085 RESID 31 (L): CA 58.443 58.443 58.072 0.371 RESID 31 (L): CB 41.802 41.802 40.758 1.044 RESID 31 (L): H 8.770 8.770 8.252 0.518 RESID 32 (T): N 116.494 116.494 113.161 3.333 RESID 32 (T): HA 4.311 4.311 3.887 0.424 RESID 32 (T): CA 68.534 68.534 66.346 2.188 RESID 32 (T): CB 67.727 67.727 68.765 -1.038 RESID 32 (T): H 8.016 8.016 7.754 0.262 RESID 33 (V): N 120.644 120.644 122.704 -2.060 RESID 33 (V): HA 3.499 3.499 3.645 -0.146 RESID 33 (V): CA 67.605 67.605 66.905 0.700 RESID 33 (V): CB 31.468 31.468 31.179 0.289 RESID 33 (V): H 8.430 8.430 7.656 0.774 RESID 34 (L): N 118.815 118.815 120.703 -1.888 RESID 34 (L): HA 3.994 3.994 3.902 0.092 RESID 34 (L): CA 58.433 58.433 58.327 0.106 RESID 34 (L): CB 41.543 41.543 40.920 0.623 RESID 34 (L): H 8.424 8.424 7.688 0.736 RESID 35 (A): N 122.308 122.308 122.073 0.235 RESID 35 (A): HA 3.993 3.993 3.892 0.101 RESID 35 (A): CA 55.704 55.704 55.032 0.672 RESID 35 (A): CB 18.446 18.446 18.075 0.371 RESID 35 (A): H 8.646 8.646 7.771 0.875 RESID 36 (L): N 118.240 118.240 119.967 -1.727 RESID 36 (L): HA 4.058 4.058 3.878 0.180 RESID 36 (L): CA 58.078 58.078 57.752 0.326 RESID 36 (L): CB 42.030 42.030 42.090 -0.060 RESID 36 (L): H 8.442 8.442 8.088 0.354 RESID 37 (L): N 117.383 117.383 119.596 -2.213 RESID 37 (L): HA 4.088 4.088 3.853 0.235 RESID 37 (L): CA 57.666 57.666 58.499 -0.833 RESID 37 (L): CB 42.103 42.103 41.696 0.407 RESID 37 (L): H 8.499 8.499 8.526 -0.027 RESID 38 (S): N 113.837 113.837 114.944 -1.107 RESID 38 (S): HA 4.235 4.235 4.099 0.136 RESID 38 (S): CA 61.318 61.318 61.927 -0.609 RESID 38 (S): CB 63.438 63.438 63.209 0.229 RESID 38 (S): H 8.155 8.155 8.431 -0.276 RESID 39 (H): N 119.819 119.819 122.007 -2.188 RESID 39 (H): HA 4.777 4.777 4.371 0.406 RESID 39 (H): CA 57.311 57.311 58.794 -1.484 RESID 39 (H): CB 30.793 30.793 29.453 1.340 RESID 39 (H): H 8.017 8.017 8.184 -0.167 RESID 40 (R): N 119.165 119.165 120.027 -0.862 RESID 40 (R): CA 58.769 58.769 59.595 -0.826 RESID 40 (R): H 7.785 7.785 8.730 -0.945 RESID 41 (R): N 119.761 119.761 120.051 -0.290 RESID 41 (R): HA 4.116 4.116 4.139 -0.024 RESID 41 (R): CA 58.911 58.911 59.181 -0.270 RESID 41 (R): CB 29.575 29.575 30.107 -0.532 RESID 41 (R): H 8.358 8.358 8.064 0.294 RESID 42 (A): N 121.554 121.554 122.504 -0.950 RESID 42 (A): HA 4.204 4.204 4.055 0.149 RESID 42 (A): CA 54.191 54.191 55.091 -0.900 RESID 42 (A): CB 18.529 18.529 18.185 0.344 RESID 42 (A): H 8.098 8.098 8.410 -0.312 RESID 43 (L): N 117.383 117.383 119.041 -1.658 RESID 43 (L): HA 4.061 4.061 4.066 -0.005 RESID 43 (L): CA 57.311 57.311 57.625 -0.314 RESID 43 (L): CB 42.485 42.485 41.780 0.705 RESID 43 (L): H 7.986 7.986 7.803 0.183 RESID 44 (K): N 118.908 118.908 119.078 -0.170 RESID 44 (K): HA 4.043 4.043 3.948 0.095 RESID 44 (K): CA 59.902 59.902 59.342 0.560 RESID 44 (K): CB 32.630 32.630 32.175 0.455 RESID 44 (K): H 8.258 8.258 7.957 0.301 RESID 45 (Q): N 115.858 115.858 118.841 -2.983 RESID 45 (Q): HA 4.122 4.122 4.330 -0.208 RESID 45 (Q): CA 57.393 57.393 58.336 -0.943 RESID 45 (Q): CB 28.647 28.647 28.926 -0.279 RESID 45 (Q): H 7.764 7.764 7.992 -0.228 RESID 46 (K): N 117.155 117.155 117.602 -0.447 RESID 46 (K): HA 4.177 4.177 4.116 0.061 RESID 46 (K): CA 57.133 57.133 58.867 -1.734 RESID 46 (K): CB 33.007 33.007 32.781 0.226 RESID 46 (K): H 7.620 7.620 7.724 -0.104 RESID 47 (I): N 116.662 116.662 116.610 0.052 RESID 47 (I): HA 3.747 3.747 4.226 -0.479 RESID 47 (I): CA 62.689 62.689 62.312 0.377 RESID 47 (I): CB 38.674 38.674 41.795 -3.121 RESID 47 (I): H 7.570 7.570 7.574 -0.004 RESID 48 (W): N 118.880 118.880 122.755 -3.875 RESID 48 (W): HA 4.996 4.996 5.034 -0.038 RESID 48 (W): CA 55.593 55.593 54.622 0.971 RESID 48 (W): CB 28.793 28.793 31.543 -2.750 RESID 48 (W): H 8.001 8.001 8.416 -0.415 N HA C CA CB H RESID 4 (P): ----- 0.047 ----- 0.273 -0.806 ----- RESID 5 (V): 1.092 -0.090 ----- 0.390 0.403 0.121 RESID 6 (S): 3.436 0.184 ----- -0.404 1.269 0.234 RESID 7 (L): 1.569 0.122 ----- 0.839 0.314 0.465 RESID 8 (L): -3.350 0.077 ----- 0.387 0.868 -0.397 RESID 9 (T): -2.634 ----- ----- -1.657 1.525 -0.525 RESID 10 (P): ----- 0.119 ----- -0.977 0.087 ----- RESID 11 (S): 1.800 -0.031 ----- -0.089 1.293 -0.007 RESID 12 (D): -0.048 -0.157 ----- 1.182 -0.271 0.218 RESID 13 (L): -3.374 0.089 ----- -1.048 1.963 0.249 RESID 14 (D): -0.233 ----- ----- 2.593 2.162 -0.248 RESID 15 (P): ----- 0.054 ----- 1.153 0.526 ----- RESID 16 (L): 2.310 0.105 ----- 0.807 0.101 0.634 RESID 17 (I): 2.416 0.017 ----- -0.227 -0.261 0.137 RESID 18 (L): 0.371 0.053 ----- 0.318 0.387 0.020 RESID 19 (T): 0.082 0.215 ----- 1.194 -1.554 -0.027 RESID 20 (L): -2.585 -0.206 ----- 1.090 -0.150 0.610 RESID 21 (S): -1.043 -0.192 ----- 1.647 -0.251 -0.092 RESID 22 (L): -2.193 0.029 ----- -0.151 -0.345 -0.275 RESID 23 (I): 2.013 -0.255 ----- 1.016 0.099 0.404 RESID 24 (L): -2.631 -0.181 ----- 0.518 0.112 0.697 RESID 25 (V): -1.726 0.801 ----- 0.818 -0.078 -0.281 RESID 26 (V): -1.851 -0.266 ----- 1.046 -0.329 0.321 RESID 27 (I): 1.322 -0.167 ----- 0.959 0.092 0.641 RESID 28 (L): -2.246 0.017 ----- 0.598 0.635 0.759 RESID 29 (V): 3.001 -0.112 ----- 0.906 -0.548 0.812 RESID 30 (L): -0.436 -0.068 ----- 1.135 -0.334 0.639 RESID 31 (L): -2.307 -0.085 ----- 0.371 1.044 0.518 RESID 32 (T): 3.333 0.424 ----- 2.188 -1.038 0.262 RESID 33 (V): -2.060 -0.146 ----- 0.700 0.289 0.774 RESID 34 (L): -1.888 0.092 ----- 0.106 0.623 0.736 RESID 35 (A): 0.235 0.101 ----- 0.672 0.371 0.875 RESID 36 (L): -1.727 0.180 ----- 0.326 -0.060 0.354 RESID 37 (L): -2.213 0.235 ----- -0.833 0.407 -0.027 RESID 38 (S): -1.107 0.136 ----- -0.609 0.229 -0.276 RESID 39 (H): -2.188 0.406 ----- -1.484 1.340 -0.167 RESID 40 (R): -0.862 ----- ----- -0.826 ----- -0.945 RESID 41 (R): -0.290 -0.024 ----- -0.270 -0.532 0.294 RESID 42 (A): -0.950 0.149 ----- -0.900 0.344 -0.312 RESID 43 (L): -1.658 -0.005 ----- -0.314 0.705 0.183 RESID 44 (K): -0.170 0.095 ----- 0.560 0.455 0.301 RESID 45 (Q): -2.983 -0.208 ----- -0.943 -0.279 -0.228 RESID 46 (K): -0.447 0.061 ----- -1.734 0.226 -0.104 RESID 47 (I): 0.052 -0.479 ----- 0.377 -3.121 -0.004 RESID 48 (W): -3.875 -0.038 ----- 0.971 -2.750 -0.415 DATA CS_STAT_INFO N RMS: 2.026 ppm Count: 42 Average Difference: 0.620 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 42 Average Difference: -0.026 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 45 Average Difference: -0.282 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 45 Average Difference: -0.106 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 42 Average Difference: -0.165 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.829 -0.366 RESID 4 (P): HA 4.442 4.442 4.321 0.121 RESID 4 (P): CA 63.352 63.352 63.523 -0.171 RESID 4 (P): CB 31.915 31.915 31.879 0.036 RESID 5 (V): N 119.530 119.530 125.223 -5.693 RESID 5 (V): HA 4.065 4.065 4.079 -0.014 RESID 5 (V): CA 62.546 62.546 62.824 -0.278 RESID 5 (V): CB 32.452 32.452 32.318 0.134 RESID 5 (V): H 8.193 8.193 8.293 -0.100 RESID 6 (S): N 118.536 118.536 116.402 2.134 RESID 6 (S): HA 4.474 4.474 4.147 0.327 RESID 6 (S): CA 58.259 58.259 60.377 -2.118 RESID 6 (S): CB 64.180 64.180 62.761 1.419 RESID 6 (S): H 8.246 8.246 8.361 -0.115 RESID 7 (L): N 124.072 124.072 119.974 4.098 RESID 7 (L): HA 4.268 4.268 4.083 0.185 RESID 7 (L): CA 55.879 55.879 56.809 -0.930 RESID 7 (L): CB 42.888 42.888 42.113 0.775 RESID 7 (L): H 8.428 8.428 7.686 0.742 RESID 8 (L): N 118.780 118.780 118.290 0.490 RESID 8 (L): HA 4.384 4.384 4.542 -0.158 RESID 8 (L): CA 54.808 54.808 54.265 0.543 RESID 8 (L): CB 42.968 42.968 43.395 -0.427 RESID 8 (L): H 7.911 7.911 7.471 0.440 RESID 9 (T): N 114.528 114.528 113.480 1.048 RESID 9 (T): CA 59.552 59.552 58.655 0.897 RESID 9 (T): CB 69.588 69.588 69.397 0.191 RESID 9 (T): H 8.030 8.030 8.383 -0.353 RESID 10 (P): HA 4.369 4.369 4.412 -0.043 RESID 10 (P): CA 64.206 64.206 64.340 -0.134 RESID 10 (P): CB 31.927 31.927 31.837 0.090 RESID 11 (S): N 113.430 113.430 113.333 0.097 RESID 11 (S): HA 4.293 4.293 4.319 -0.026 RESID 11 (S): CA 59.677 59.677 59.594 0.082 RESID 11 (S): CB 63.851 63.851 62.873 0.978 RESID 11 (S): H 8.217 8.217 8.325 -0.108 RESID 12 (D): N 120.212 120.212 120.690 -0.478 RESID 12 (D): HA 4.626 4.626 4.802 -0.176 RESID 12 (D): CA 54.709 54.709 53.319 1.390 RESID 12 (D): CB 41.453 41.453 41.575 -0.122 RESID 12 (D): H 8.122 8.122 7.556 0.566 RESID 13 (L): N 120.144 120.144 122.991 -2.847 RESID 13 (L): HA 4.336 4.336 4.210 0.126 RESID 13 (L): CA 54.588 54.588 55.944 -1.356 RESID 13 (L): CB 43.298 43.298 40.050 3.248 RESID 13 (L): H 7.719 7.719 7.517 0.202 RESID 14 (D): N 123.659 123.659 126.775 -3.116 RESID 14 (D): CA 53.538 53.538 51.609 1.929 RESID 14 (D): CB 43.171 43.171 41.370 1.801 RESID 14 (D): H 8.289 8.289 8.529 -0.240 RESID 15 (P): HA 4.252 4.252 4.231 0.021 RESID 15 (P): CA 65.531 65.531 65.097 0.434 RESID 15 (P): CB 32.324 32.324 31.945 0.379 RESID 16 (L): N 120.965 120.965 117.256 3.709 RESID 16 (L): HA 4.175 4.175 4.015 0.160 RESID 16 (L): CA 58.452 58.452 58.297 0.154 RESID 16 (L): CB 41.335 41.335 41.506 -0.171 RESID 16 (L): H 8.639 8.639 7.833 0.806 RESID 17 (I): N 118.865 118.865 118.116 0.749 RESID 17 (I): HA 3.706 3.706 3.765 -0.059 RESID 17 (I): CA 64.333 64.333 64.111 0.223 RESID 17 (I): CB 36.708 36.708 37.447 -0.739 RESID 17 (I): H 7.831 7.831 7.452 0.379 RESID 18 (L): N 121.654 121.654 119.969 1.685 RESID 18 (L): HA 4.003 4.003 4.043 -0.040 RESID 18 (L): CA 58.669 58.669 58.661 0.008 RESID 18 (L): CB 41.728 41.728 41.820 -0.092 RESID 18 (L): H 8.229 8.229 7.959 0.270 RESID 19 (T): N 115.361 115.361 115.909 -0.548 RESID 19 (T): HA 4.252 4.252 4.020 0.232 RESID 19 (T): CA 68.380 68.380 66.383 1.997 RESID 19 (T): CB 67.094 67.094 68.739 -1.645 RESID 19 (T): H 7.951 7.951 7.567 0.384 RESID 20 (L): N 119.190 119.190 121.776 -2.586 RESID 20 (L): HA 3.962 3.962 4.293 -0.331 RESID 20 (L): CA 58.313 58.313 56.753 1.560 RESID 20 (L): CB 41.808 41.808 41.185 0.623 RESID 20 (L): H 8.334 8.334 7.622 0.712 RESID 21 (S): N 114.597 114.597 115.690 -1.093 RESID 21 (S): HA 4.027 4.027 4.226 -0.199 RESID 21 (S): CA 63.605 63.605 61.580 2.025 RESID 21 (S): CB 63.022 63.022 63.105 -0.083 RESID 21 (S): H 8.195 8.195 8.396 -0.201 RESID 22 (L): N 120.987 120.987 122.750 -1.763 RESID 22 (L): HA 3.996 3.996 3.966 0.030 RESID 22 (L): CA 58.134 58.134 58.268 -0.134 RESID 22 (L): CB 41.602 41.602 42.053 -0.451 RESID 22 (L): H 7.881 7.881 7.728 0.153 RESID 23 (I): N 118.022 118.022 115.282 2.740 RESID 23 (I): HA 3.480 3.480 3.802 -0.322 RESID 23 (I): CA 65.768 65.768 64.467 1.301 RESID 23 (I): CB 37.263 37.263 37.488 -0.225 RESID 23 (I): H 7.987 7.987 7.336 0.651 RESID 24 (L): N 118.701 118.701 122.557 -3.856 RESID 24 (L): HA 3.925 3.925 4.061 -0.136 RESID 24 (L): CA 58.586 58.586 58.143 0.443 RESID 24 (L): CB 41.621 41.621 40.669 0.952 RESID 24 (L): H 8.174 8.174 7.685 0.489 RESID 25 (V): N 117.708 117.708 118.823 -1.115 RESID 25 (V): HA 4.427 4.427 3.765 0.662 RESID 25 (V): CA 67.708 67.708 66.025 1.683 RESID 25 (V): CB 31.539 31.539 30.893 0.646 RESID 25 (V): H 8.118 8.118 8.646 -0.528 RESID 26 (V): N 118.872 118.872 120.925 -2.053 RESID 26 (V): HA 3.373 3.373 3.747 -0.374 RESID 26 (V): CA 67.852 67.852 66.010 1.843 RESID 26 (V): CB 30.970 30.970 31.331 -0.361 RESID 26 (V): H 8.140 8.140 7.515 0.625 RESID 27 (I): N 118.715 118.715 117.570 1.145 RESID 27 (I): HA 3.527 3.527 3.848 -0.321 RESID 27 (I): CA 65.922 65.922 64.837 1.085 RESID 27 (I): CB 37.327 37.327 37.415 -0.088 RESID 27 (I): H 8.336 8.336 8.407 -0.071 RESID 28 (L): N 119.343 119.343 121.599 -2.256 RESID 28 (L): HA 3.981 3.981 4.065 -0.084 RESID 28 (L): CA 58.626 58.626 58.315 0.311 RESID 28 (L): CB 41.415 41.415 41.439 -0.024 RESID 28 (L): H 8.494 8.494 7.825 0.669 RESID 29 (V): N 121.451 121.451 118.202 3.249 RESID 29 (V): HA 3.464 3.464 3.631 -0.167 RESID 29 (V): CA 67.682 67.682 66.810 0.872 RESID 29 (V): CB 31.172 31.172 31.152 0.020 RESID 29 (V): H 8.696 8.696 7.537 1.159 RESID 30 (L): N 119.811 119.811 119.271 0.540 RESID 30 (L): HA 3.901 3.901 4.002 -0.101 RESID 30 (L): CA 58.783 58.783 57.738 1.045 RESID 30 (L): CB 41.515 41.515 41.728 -0.213 RESID 30 (L): H 8.534 8.534 7.677 0.857 RESID 31 (L): N 117.365 117.365 119.100 -1.735 RESID 31 (L): HA 3.946 3.946 4.052 -0.106 RESID 31 (L): CA 58.443 58.443 57.895 0.548 RESID 31 (L): CB 41.802 41.802 40.744 1.058 RESID 31 (L): H 8.770 8.770 7.740 1.030 RESID 32 (T): N 116.494 116.494 113.578 2.916 RESID 32 (T): HA 4.311 4.311 3.901 0.410 RESID 32 (T): CA 68.534 68.534 66.430 2.104 RESID 32 (T): CB 67.727 67.727 68.810 -1.083 RESID 32 (T): H 8.016 8.016 7.812 0.204 RESID 33 (V): N 120.644 120.644 122.807 -2.163 RESID 33 (V): HA 3.499 3.499 3.726 -0.227 RESID 33 (V): CA 67.605 67.605 66.289 1.316 RESID 33 (V): CB 31.468 31.468 31.113 0.355 RESID 33 (V): H 8.430 8.430 7.774 0.656 RESID 34 (L): N 118.815 118.815 120.160 -1.345 RESID 34 (L): HA 3.994 3.994 3.883 0.111 RESID 34 (L): CA 58.433 58.433 58.471 -0.038 RESID 34 (L): CB 41.543 41.543 41.350 0.193 RESID 34 (L): H 8.424 8.424 7.659 0.765 RESID 35 (A): N 122.308 122.308 122.701 -0.393 RESID 35 (A): HA 3.993 3.993 4.076 -0.083 RESID 35 (A): CA 55.704 55.704 55.019 0.685 RESID 35 (A): CB 18.446 18.446 18.382 0.064 RESID 35 (A): H 8.646 8.646 8.243 0.403 RESID 36 (L): N 118.240 118.240 120.296 -2.056 RESID 36 (L): HA 4.058 4.058 3.992 0.066 RESID 36 (L): CA 58.078 58.078 58.591 -0.513 RESID 36 (L): CB 42.030 42.030 42.016 0.014 RESID 36 (L): H 8.442 8.442 8.102 0.340 RESID 37 (L): N 117.383 117.383 119.116 -1.733 RESID 37 (L): HA 4.088 4.088 3.864 0.224 RESID 37 (L): CA 57.666 57.666 58.738 -1.072 RESID 37 (L): CB 42.103 42.103 41.710 0.393 RESID 37 (L): H 8.499 8.499 8.289 0.210 RESID 38 (S): N 113.837 113.837 114.698 -0.861 RESID 38 (S): HA 4.235 4.235 4.025 0.210 RESID 38 (S): CA 61.318 61.318 61.822 -0.504 RESID 38 (S): CB 63.438 63.438 63.073 0.365 RESID 38 (S): H 8.155 8.155 8.604 -0.449 RESID 39 (H): N 119.819 119.819 122.556 -2.737 RESID 39 (H): HA 4.777 4.777 4.291 0.486 RESID 39 (H): CA 57.311 57.311 60.468 -3.156 RESID 39 (H): CB 30.793 30.793 29.788 1.005 RESID 39 (H): H 8.017 8.017 8.511 -0.494 RESID 40 (R): N 119.165 119.165 119.325 -0.160 RESID 40 (R): CA 58.769 58.769 59.889 -1.120 RESID 40 (R): H 7.785 7.785 8.583 -0.798 RESID 41 (R): N 119.761 119.761 119.472 0.289 RESID 41 (R): HA 4.116 4.116 4.128 -0.012 RESID 41 (R): CA 58.911 58.911 59.097 -0.186 RESID 41 (R): CB 29.575 29.575 30.106 -0.531 RESID 41 (R): H 8.358 8.358 7.993 0.365 RESID 42 (A): N 121.554 121.554 122.267 -0.713 RESID 42 (A): HA 4.204 4.204 3.994 0.210 RESID 42 (A): CA 54.191 54.191 54.973 -0.782 RESID 42 (A): CB 18.529 18.529 17.988 0.541 RESID 42 (A): H 8.098 8.098 8.223 -0.125 RESID 43 (L): N 117.383 117.383 118.439 -1.056 RESID 43 (L): HA 4.061 4.061 3.900 0.161 RESID 43 (L): CA 57.311 57.311 57.778 -0.467 RESID 43 (L): CB 42.485 42.485 41.797 0.688 RESID 43 (L): H 7.986 7.986 8.097 -0.111 RESID 44 (K): N 118.908 118.908 118.430 0.478 RESID 44 (K): HA 4.043 4.043 3.979 0.064 RESID 44 (K): CA 59.902 59.902 59.742 0.160 RESID 44 (K): CB 32.630 32.630 32.086 0.544 RESID 44 (K): H 8.258 8.258 7.725 0.533 RESID 45 (Q): N 115.858 115.858 119.198 -3.340 RESID 45 (Q): HA 4.122 4.122 4.373 -0.251 RESID 45 (Q): CA 57.393 57.393 58.207 -0.814 RESID 45 (Q): CB 28.647 28.647 29.003 -0.356 RESID 45 (Q): H 7.764 7.764 7.844 -0.080 RESID 46 (K): N 117.155 117.155 117.903 -0.748 RESID 46 (K): HA 4.177 4.177 4.098 0.079 RESID 46 (K): CA 57.133 57.133 59.067 -1.934 RESID 46 (K): CB 33.007 33.007 32.856 0.151 RESID 46 (K): H 7.620 7.620 7.818 -0.198 RESID 47 (I): N 116.662 116.662 116.946 -0.284 RESID 47 (I): HA 3.747 3.747 4.228 -0.481 RESID 47 (I): CA 62.689 62.689 61.821 0.868 RESID 47 (I): CB 38.674 38.674 41.105 -2.431 RESID 47 (I): H 7.570 7.570 7.669 -0.099 RESID 48 (W): N 118.880 118.880 122.389 -3.509 RESID 48 (W): HA 4.996 4.996 5.064 -0.068 RESID 48 (W): CA 55.593 55.593 54.286 1.307 RESID 48 (W): CB 28.793 28.793 30.583 -1.790 RESID 48 (W): H 8.001 8.001 8.104 -0.103 N HA C CA CB H RESID 4 (P): ----- 0.121 ----- -0.171 0.036 ----- RESID 5 (V): -5.693 -0.014 ----- -0.278 0.134 -0.100 RESID 6 (S): 2.134 0.327 ----- -2.118 1.419 -0.115 RESID 7 (L): 4.098 0.185 ----- -0.930 0.775 0.742 RESID 8 (L): 0.490 -0.158 ----- 0.543 -0.427 0.440 RESID 9 (T): 1.048 ----- ----- 0.897 0.191 -0.353 RESID 10 (P): ----- -0.043 ----- -0.134 0.090 ----- RESID 11 (S): 0.097 -0.026 ----- 0.082 0.978 -0.108 RESID 12 (D): -0.478 -0.176 ----- 1.390 -0.122 0.566 RESID 13 (L): -2.847 0.126 ----- -1.356 3.248 0.202 RESID 14 (D): -3.116 ----- ----- 1.929 1.801 -0.240 RESID 15 (P): ----- 0.021 ----- 0.434 0.379 ----- RESID 16 (L): 3.709 0.160 ----- 0.154 -0.171 0.806 RESID 17 (I): 0.749 -0.059 ----- 0.223 -0.739 0.379 RESID 18 (L): 1.685 -0.040 ----- 0.008 -0.092 0.270 RESID 19 (T): -0.548 0.232 ----- 1.997 -1.645 0.384 RESID 20 (L): -2.586 -0.331 ----- 1.560 0.623 0.712 RESID 21 (S): -1.093 -0.199 ----- 2.025 -0.083 -0.201 RESID 22 (L): -1.763 0.030 ----- -0.134 -0.451 0.153 RESID 23 (I): 2.740 -0.322 ----- 1.301 -0.225 0.651 RESID 24 (L): -3.856 -0.136 ----- 0.443 0.952 0.489 RESID 25 (V): -1.115 0.662 ----- 1.683 0.646 -0.528 RESID 26 (V): -2.053 -0.374 ----- 1.843 -0.361 0.625 RESID 27 (I): 1.145 -0.321 ----- 1.085 -0.088 -0.071 RESID 28 (L): -2.256 -0.084 ----- 0.311 -0.024 0.669 RESID 29 (V): 3.249 -0.167 ----- 0.872 0.020 1.159 RESID 30 (L): 0.540 -0.101 ----- 1.045 -0.213 0.857 RESID 31 (L): -1.735 -0.106 ----- 0.548 1.058 1.030 RESID 32 (T): 2.916 0.410 ----- 2.104 -1.083 0.204 RESID 33 (V): -2.163 -0.227 ----- 1.316 0.355 0.656 RESID 34 (L): -1.345 0.111 ----- -0.038 0.193 0.765 RESID 35 (A): -0.393 -0.083 ----- 0.685 0.064 0.403 RESID 36 (L): -2.056 0.066 ----- -0.513 0.014 0.340 RESID 37 (L): -1.733 0.224 ----- -1.072 0.393 0.210 RESID 38 (S): -0.861 0.210 ----- -0.504 0.365 -0.449 RESID 39 (H): -2.737 0.486 ----- -3.156 1.005 -0.494 RESID 40 (R): -0.160 ----- ----- -1.120 ----- -0.798 RESID 41 (R): 0.289 -0.012 ----- -0.186 -0.531 0.365 RESID 42 (A): -0.713 0.210 ----- -0.782 0.541 -0.125 RESID 43 (L): -1.056 0.161 ----- -0.467 0.688 -0.111 RESID 44 (K): 0.478 0.064 ----- 0.160 0.544 0.533 RESID 45 (Q): -3.340 -0.251 ----- -0.814 -0.356 -0.080 RESID 46 (K): -0.748 0.079 ----- -1.934 0.151 -0.198 RESID 47 (I): -0.284 -0.481 ----- 0.868 -2.431 -0.099 RESID 48 (W): -3.509 -0.068 ----- 1.307 -1.790 -0.103 DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 42 Average Difference: 0.592 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 42 Average Difference: -0.003 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 45 Average Difference: -0.247 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 45 Average Difference: -0.121 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 42 Average Difference: -0.225 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 64.203 -0.740 RESID 4 (P): HA 4.442 4.442 4.557 -0.115 RESID 4 (P): CA 63.352 63.352 62.432 0.920 RESID 4 (P): CB 31.915 31.915 31.279 0.636 RESID 5 (V): N 119.530 119.530 125.161 -5.631 RESID 5 (V): HA 4.065 4.065 3.738 0.327 RESID 5 (V): CA 62.546 62.546 64.398 -1.852 RESID 5 (V): CB 32.452 32.452 31.972 0.480 RESID 5 (V): H 8.193 8.193 8.160 0.033 RESID 6 (S): N 118.536 118.536 114.902 3.634 RESID 6 (S): HA 4.474 4.474 4.172 0.302 RESID 6 (S): CA 58.259 58.259 60.694 -2.435 RESID 6 (S): CB 64.180 64.180 62.501 1.679 RESID 6 (S): H 8.246 8.246 8.252 -0.006 RESID 7 (L): N 124.072 124.072 121.042 3.030 RESID 7 (L): HA 4.268 4.268 4.060 0.208 RESID 7 (L): CA 55.879 55.879 56.377 -0.498 RESID 7 (L): CB 42.888 42.888 42.606 0.282 RESID 7 (L): H 8.428 8.428 7.390 1.038 RESID 8 (L): N 118.780 118.780 120.703 -1.923 RESID 8 (L): HA 4.384 4.384 4.177 0.207 RESID 8 (L): CA 54.808 54.808 54.940 -0.132 RESID 8 (L): CB 42.968 42.968 41.428 1.540 RESID 8 (L): H 7.911 7.911 7.453 0.458 RESID 9 (T): N 114.528 114.528 117.740 -3.212 RESID 9 (T): CA 59.552 59.552 60.684 -1.132 RESID 9 (T): CB 69.588 69.588 68.586 1.002 RESID 9 (T): H 8.030 8.030 7.937 0.093 RESID 10 (P): HA 4.369 4.369 4.322 0.047 RESID 10 (P): CA 64.206 64.206 65.173 -0.967 RESID 10 (P): CB 31.927 31.927 31.841 0.086 RESID 11 (S): N 113.430 113.430 113.043 0.387 RESID 11 (S): HA 4.293 4.293 4.319 -0.026 RESID 11 (S): CA 59.677 59.677 59.359 0.318 RESID 11 (S): CB 63.851 63.851 62.934 0.917 RESID 11 (S): H 8.217 8.217 8.319 -0.102 RESID 12 (D): N 120.212 120.212 120.734 -0.522 RESID 12 (D): HA 4.626 4.626 4.833 -0.207 RESID 12 (D): CA 54.709 54.709 53.220 1.489 RESID 12 (D): CB 41.453 41.453 41.491 -0.038 RESID 12 (D): H 8.122 8.122 7.537 0.585 RESID 13 (L): N 120.144 120.144 123.413 -3.269 RESID 13 (L): HA 4.336 4.336 4.189 0.147 RESID 13 (L): CA 54.588 54.588 55.718 -1.131 RESID 13 (L): CB 43.298 43.298 41.065 2.233 RESID 13 (L): H 7.719 7.719 7.465 0.254 RESID 14 (D): N 123.659 123.659 127.086 -3.427 RESID 14 (D): CA 53.538 53.538 51.907 1.631 RESID 14 (D): CB 43.171 43.171 41.937 1.234 RESID 14 (D): H 8.289 8.289 8.468 -0.179 RESID 15 (P): HA 4.252 4.252 4.519 -0.267 RESID 15 (P): CA 65.531 65.531 64.001 1.530 RESID 15 (P): CB 32.324 32.324 32.336 -0.012 RESID 16 (L): N 120.965 120.965 118.898 2.067 RESID 16 (L): HA 4.175 4.175 4.027 0.148 RESID 16 (L): CA 58.452 58.452 57.883 0.569 RESID 16 (L): CB 41.335 41.335 41.391 -0.056 RESID 16 (L): H 8.639 8.639 7.998 0.641 RESID 17 (I): N 118.865 118.865 115.108 3.757 RESID 17 (I): HA 3.706 3.706 3.698 0.008 RESID 17 (I): CA 64.333 64.333 63.944 0.389 RESID 17 (I): CB 36.708 36.708 37.158 -0.450 RESID 17 (I): H 7.831 7.831 7.496 0.335 RESID 18 (L): N 121.654 121.654 121.679 -0.025 RESID 18 (L): HA 4.003 4.003 3.931 0.072 RESID 18 (L): CA 58.669 58.669 58.546 0.123 RESID 18 (L): CB 41.728 41.728 41.694 0.034 RESID 18 (L): H 8.229 8.229 8.177 0.052 RESID 19 (T): N 115.361 115.361 115.250 0.111 RESID 19 (T): HA 4.252 4.252 4.027 0.225 RESID 19 (T): CA 68.380 68.380 66.433 1.947 RESID 19 (T): CB 67.094 67.094 68.269 -1.175 RESID 19 (T): H 7.951 7.951 8.171 -0.220 RESID 20 (L): N 119.190 119.190 121.675 -2.485 RESID 20 (L): HA 3.962 3.962 4.304 -0.342 RESID 20 (L): CA 58.313 58.313 56.699 1.614 RESID 20 (L): CB 41.808 41.808 41.071 0.737 RESID 20 (L): H 8.334 8.334 7.441 0.893 RESID 21 (S): N 114.597 114.597 115.955 -1.358 RESID 21 (S): HA 4.027 4.027 4.198 -0.171 RESID 21 (S): CA 63.605 63.605 61.561 2.044 RESID 21 (S): CB 63.022 63.022 63.361 -0.339 RESID 21 (S): H 8.195 8.195 8.519 -0.324 RESID 22 (L): N 120.987 120.987 122.721 -1.734 RESID 22 (L): HA 3.996 3.996 4.002 -0.006 RESID 22 (L): CA 58.134 58.134 58.214 -0.080 RESID 22 (L): CB 41.602 41.602 41.437 0.165 RESID 22 (L): H 7.881 7.881 8.210 -0.329 RESID 23 (I): N 118.022 118.022 116.080 1.942 RESID 23 (I): HA 3.480 3.480 3.738 -0.258 RESID 23 (I): CA 65.768 65.768 64.488 1.280 RESID 23 (I): CB 37.263 37.263 37.387 -0.124 RESID 23 (I): H 7.987 7.987 7.279 0.708 RESID 24 (L): N 118.701 118.701 122.068 -3.367 RESID 24 (L): HA 3.925 3.925 4.033 -0.108 RESID 24 (L): CA 58.586 58.586 58.089 0.497 RESID 24 (L): CB 41.621 41.621 40.728 0.893 RESID 24 (L): H 8.174 8.174 7.563 0.611 RESID 25 (V): N 117.708 117.708 118.714 -1.006 RESID 25 (V): HA 4.427 4.427 3.750 0.677 RESID 25 (V): CA 67.708 67.708 66.403 1.305 RESID 25 (V): CB 31.539 31.539 31.052 0.487 RESID 25 (V): H 8.118 8.118 8.625 -0.507 RESID 26 (V): N 118.872 118.872 120.623 -1.751 RESID 26 (V): HA 3.373 3.373 3.654 -0.281 RESID 26 (V): CA 67.852 67.852 66.949 0.903 RESID 26 (V): CB 30.970 30.970 31.263 -0.293 RESID 26 (V): H 8.140 8.140 7.387 0.753 RESID 27 (I): N 118.715 118.715 116.925 1.790 RESID 27 (I): HA 3.527 3.527 3.763 -0.236 RESID 27 (I): CA 65.922 65.922 64.819 1.103 RESID 27 (I): CB 37.327 37.327 37.410 -0.083 RESID 27 (I): H 8.336 8.336 7.822 0.514 RESID 28 (L): N 119.343 119.343 121.895 -2.552 RESID 28 (L): HA 3.981 3.981 3.977 0.004 RESID 28 (L): CA 58.626 58.626 58.088 0.538 RESID 28 (L): CB 41.415 41.415 40.810 0.605 RESID 28 (L): H 8.494 8.494 7.824 0.670 RESID 29 (V): N 121.451 121.451 118.326 3.125 RESID 29 (V): HA 3.464 3.464 3.579 -0.115 RESID 29 (V): CA 67.682 67.682 66.776 0.906 RESID 29 (V): CB 31.172 31.172 31.643 -0.471 RESID 29 (V): H 8.696 8.696 7.903 0.793 RESID 30 (L): N 119.811 119.811 119.966 -0.155 RESID 30 (L): HA 3.901 3.901 3.969 -0.068 RESID 30 (L): CA 58.783 58.783 57.650 1.133 RESID 30 (L): CB 41.515 41.515 41.809 -0.294 RESID 30 (L): H 8.534 8.534 7.701 0.833 RESID 31 (L): N 117.365 117.365 119.687 -2.322 RESID 31 (L): HA 3.946 3.946 4.036 -0.090 RESID 31 (L): CA 58.443 58.443 58.149 0.294 RESID 31 (L): CB 41.802 41.802 40.715 1.087 RESID 31 (L): H 8.770 8.770 8.320 0.450 RESID 32 (T): N 116.494 116.494 113.756 2.738 RESID 32 (T): HA 4.311 4.311 3.913 0.398 RESID 32 (T): CA 68.534 68.534 66.543 1.991 RESID 32 (T): CB 67.727 67.727 68.808 -1.081 RESID 32 (T): H 8.016 8.016 7.818 0.198 RESID 33 (V): N 120.644 120.644 122.956 -2.312 RESID 33 (V): HA 3.499 3.499 3.718 -0.219 RESID 33 (V): CA 67.605 67.605 66.624 0.981 RESID 33 (V): CB 31.468 31.468 31.287 0.181 RESID 33 (V): H 8.430 8.430 7.778 0.652 RESID 34 (L): N 118.815 118.815 120.222 -1.407 RESID 34 (L): HA 3.994 3.994 3.980 0.014 RESID 34 (L): CA 58.433 58.433 57.952 0.481 RESID 34 (L): CB 41.543 41.543 41.111 0.432 RESID 34 (L): H 8.424 8.424 7.651 0.773 RESID 35 (A): N 122.308 122.308 122.606 -0.298 RESID 35 (A): HA 3.993 3.993 3.978 0.015 RESID 35 (A): CA 55.704 55.704 55.328 0.376 RESID 35 (A): CB 18.446 18.446 18.112 0.334 RESID 35 (A): H 8.646 8.646 8.463 0.183 RESID 36 (L): N 118.240 118.240 119.917 -1.677 RESID 36 (L): HA 4.058 4.058 4.029 0.029 RESID 36 (L): CA 58.078 58.078 57.892 0.185 RESID 36 (L): CB 42.030 42.030 42.100 -0.070 RESID 36 (L): H 8.442 8.442 8.225 0.217 RESID 37 (L): N 117.383 117.383 119.488 -2.105 RESID 37 (L): HA 4.088 4.088 3.875 0.213 RESID 37 (L): CA 57.666 57.666 58.555 -0.889 RESID 37 (L): CB 42.103 42.103 41.368 0.735 RESID 37 (L): H 8.499 8.499 7.963 0.536 RESID 38 (S): N 113.837 113.837 114.509 -0.672 RESID 38 (S): HA 4.235 4.235 4.046 0.189 RESID 38 (S): CA 61.318 61.318 62.114 -0.796 RESID 38 (S): CB 63.438 63.438 62.959 0.479 RESID 38 (S): H 8.155 8.155 8.187 -0.032 RESID 39 (H): N 119.819 119.819 121.492 -1.673 RESID 39 (H): HA 4.777 4.777 4.332 0.445 RESID 39 (H): CA 57.311 57.311 60.047 -2.736 RESID 39 (H): CB 30.793 30.793 29.787 1.006 RESID 39 (H): H 8.017 8.017 8.187 -0.170 RESID 40 (R): N 119.165 119.165 119.210 -0.045 RESID 40 (R): CA 58.769 58.769 59.970 -1.201 RESID 40 (R): H 7.785 7.785 8.593 -0.808 RESID 41 (R): N 119.761 119.761 119.508 0.253 RESID 41 (R): HA 4.116 4.116 4.083 0.033 RESID 41 (R): CA 58.911 58.911 59.114 -0.203 RESID 41 (R): CB 29.575 29.575 29.990 -0.415 RESID 41 (R): H 8.358 8.358 8.008 0.350 RESID 42 (A): N 121.554 121.554 122.461 -0.907 RESID 42 (A): HA 4.204 4.204 4.045 0.159 RESID 42 (A): CA 54.191 54.191 55.166 -0.975 RESID 42 (A): CB 18.529 18.529 18.188 0.341 RESID 42 (A): H 8.098 8.098 8.615 -0.517 RESID 43 (L): N 117.383 117.383 119.257 -1.874 RESID 43 (L): HA 4.061 4.061 4.108 -0.047 RESID 43 (L): CA 57.311 57.311 57.806 -0.494 RESID 43 (L): CB 42.485 42.485 41.958 0.527 RESID 43 (L): H 7.986 7.986 7.946 0.040 RESID 44 (K): N 118.908 118.908 119.114 -0.206 RESID 44 (K): HA 4.043 4.043 3.955 0.088 RESID 44 (K): CA 59.902 59.902 59.381 0.521 RESID 44 (K): CB 32.630 32.630 32.301 0.329 RESID 44 (K): H 8.258 8.258 7.919 0.339 RESID 45 (Q): N 115.858 115.858 119.085 -3.227 RESID 45 (Q): HA 4.122 4.122 4.389 -0.267 RESID 45 (Q): CA 57.393 57.393 58.275 -0.882 RESID 45 (Q): CB 28.647 28.647 28.885 -0.238 RESID 45 (Q): H 7.764 7.764 8.244 -0.480 RESID 46 (K): N 117.155 117.155 117.800 -0.645 RESID 46 (K): HA 4.177 4.177 4.122 0.055 RESID 46 (K): CA 57.133 57.133 58.677 -1.544 RESID 46 (K): CB 33.007 33.007 32.932 0.075 RESID 46 (K): H 7.620 7.620 7.757 -0.137 RESID 47 (I): N 116.662 116.662 116.701 -0.039 RESID 47 (I): HA 3.747 3.747 4.197 -0.450 RESID 47 (I): CA 62.689 62.689 62.031 0.658 RESID 47 (I): CB 38.674 38.674 41.516 -2.841 RESID 47 (I): H 7.570 7.570 7.599 -0.029 RESID 48 (W): N 118.880 118.880 122.299 -3.419 RESID 48 (W): HA 4.996 4.996 5.076 -0.080 RESID 48 (W): CA 55.593 55.593 54.471 1.122 RESID 48 (W): CB 28.793 28.793 30.411 -1.618 RESID 48 (W): H 8.001 8.001 8.100 -0.099 N HA C CA CB H RESID 4 (P): ----- -0.115 ----- 0.920 0.636 ----- RESID 5 (V): -5.631 0.327 ----- -1.852 0.480 0.033 RESID 6 (S): 3.634 0.302 ----- -2.435 1.679 -0.006 RESID 7 (L): 3.030 0.208 ----- -0.498 0.282 1.038 RESID 8 (L): -1.923 0.207 ----- -0.132 1.540 0.458 RESID 9 (T): -3.212 ----- ----- -1.132 1.002 0.093 RESID 10 (P): ----- 0.047 ----- -0.967 0.086 ----- RESID 11 (S): 0.387 -0.026 ----- 0.318 0.917 -0.102 RESID 12 (D): -0.522 -0.207 ----- 1.489 -0.038 0.585 RESID 13 (L): -3.269 0.147 ----- -1.131 2.233 0.254 RESID 14 (D): -3.427 ----- ----- 1.631 1.234 -0.179 RESID 15 (P): ----- -0.267 ----- 1.530 -0.012 ----- RESID 16 (L): 2.067 0.148 ----- 0.569 -0.056 0.641 RESID 17 (I): 3.757 0.008 ----- 0.389 -0.450 0.335 RESID 18 (L): -0.025 0.072 ----- 0.123 0.034 0.052 RESID 19 (T): 0.111 0.225 ----- 1.947 -1.175 -0.220 RESID 20 (L): -2.485 -0.342 ----- 1.614 0.737 0.893 RESID 21 (S): -1.358 -0.171 ----- 2.044 -0.339 -0.324 RESID 22 (L): -1.734 -0.006 ----- -0.080 0.165 -0.329 RESID 23 (I): 1.942 -0.258 ----- 1.280 -0.124 0.708 RESID 24 (L): -3.367 -0.108 ----- 0.497 0.893 0.611 RESID 25 (V): -1.006 0.677 ----- 1.305 0.487 -0.507 RESID 26 (V): -1.751 -0.281 ----- 0.903 -0.293 0.753 RESID 27 (I): 1.790 -0.236 ----- 1.103 -0.083 0.514 RESID 28 (L): -2.552 0.004 ----- 0.538 0.605 0.670 RESID 29 (V): 3.125 -0.115 ----- 0.906 -0.471 0.793 RESID 30 (L): -0.155 -0.068 ----- 1.133 -0.294 0.833 RESID 31 (L): -2.322 -0.090 ----- 0.294 1.087 0.450 RESID 32 (T): 2.738 0.398 ----- 1.991 -1.081 0.198 RESID 33 (V): -2.312 -0.219 ----- 0.981 0.181 0.652 RESID 34 (L): -1.407 0.014 ----- 0.481 0.432 0.773 RESID 35 (A): -0.298 0.015 ----- 0.376 0.334 0.183 RESID 36 (L): -1.677 0.029 ----- 0.185 -0.070 0.217 RESID 37 (L): -2.105 0.213 ----- -0.889 0.735 0.536 RESID 38 (S): -0.672 0.189 ----- -0.796 0.479 -0.032 RESID 39 (H): -1.673 0.445 ----- -2.736 1.006 -0.170 RESID 40 (R): -0.045 ----- ----- -1.201 ----- -0.808 RESID 41 (R): 0.253 0.033 ----- -0.203 -0.415 0.350 RESID 42 (A): -0.907 0.159 ----- -0.975 0.341 -0.517 RESID 43 (L): -1.874 -0.047 ----- -0.494 0.527 0.040 RESID 44 (K): -0.206 0.088 ----- 0.521 0.329 0.339 RESID 45 (Q): -3.227 -0.267 ----- -0.882 -0.238 -0.480 RESID 46 (K): -0.645 0.055 ----- -1.544 0.075 -0.137 RESID 47 (I): -0.039 -0.450 ----- 0.658 -2.841 -0.029 RESID 48 (W): -3.419 -0.080 ----- 1.122 -1.618 -0.099 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 42 Average Difference: 0.772 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 42 Average Difference: -0.016 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 45 Average Difference: -0.198 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 45 Average Difference: -0.182 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 42 Average Difference: -0.216 +/- 0.447 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.942 -0.479 RESID 4 (P): HA 4.442 4.442 4.658 -0.216 RESID 4 (P): CA 63.352 63.352 62.231 1.121 RESID 4 (P): CB 31.915 31.915 33.095 -1.180 RESID 5 (V): N 119.530 119.530 119.159 0.371 RESID 5 (V): HA 4.065 4.065 4.255 -0.190 RESID 5 (V): CA 62.546 62.546 61.640 0.906 RESID 5 (V): CB 32.452 32.452 31.278 1.174 RESID 5 (V): H 8.193 8.193 8.085 0.108 RESID 6 (S): N 118.536 118.536 112.401 6.135 RESID 6 (S): HA 4.474 4.474 4.166 0.308 RESID 6 (S): CA 58.259 58.259 58.928 -0.670 RESID 6 (S): CB 64.180 64.180 62.758 1.422 RESID 6 (S): H 8.246 8.246 7.885 0.361 RESID 7 (L): N 124.072 124.072 120.514 3.558 RESID 7 (L): HA 4.268 4.268 4.285 -0.017 RESID 7 (L): CA 55.879 55.879 55.917 -0.038 RESID 7 (L): CB 42.888 42.888 42.572 0.316 RESID 7 (L): H 8.428 8.428 7.612 0.816 RESID 8 (L): N 118.780 118.780 122.011 -3.231 RESID 8 (L): HA 4.384 4.384 4.850 -0.466 RESID 8 (L): CA 54.808 54.808 54.019 0.789 RESID 8 (L): CB 42.968 42.968 42.826 0.142 RESID 8 (L): H 7.911 7.911 8.003 -0.092 RESID 9 (T): N 114.528 114.528 111.892 2.636 RESID 9 (T): CA 59.552 59.552 58.473 1.079 RESID 9 (T): CB 69.588 69.588 70.465 -0.877 RESID 9 (T): H 8.030 8.030 8.008 0.022 RESID 10 (P): HA 4.369 4.369 4.360 0.009 RESID 10 (P): CA 64.206 64.206 64.792 -0.586 RESID 10 (P): CB 31.927 31.927 31.867 0.060 RESID 11 (S): N 113.430 113.430 113.802 -0.372 RESID 11 (S): HA 4.293 4.293 4.299 -0.006 RESID 11 (S): CA 59.677 59.677 60.143 -0.466 RESID 11 (S): CB 63.851 63.851 62.787 1.064 RESID 11 (S): H 8.217 8.217 7.894 0.323 RESID 12 (D): N 120.212 120.212 120.492 -0.280 RESID 12 (D): HA 4.626 4.626 4.820 -0.194 RESID 12 (D): CA 54.709 54.709 53.370 1.339 RESID 12 (D): CB 41.453 41.453 42.558 -1.105 RESID 12 (D): H 8.122 8.122 7.606 0.516 RESID 13 (L): N 120.144 120.144 123.116 -2.972 RESID 13 (L): HA 4.336 4.336 4.178 0.158 RESID 13 (L): CA 54.588 54.588 55.609 -1.021 RESID 13 (L): CB 43.298 43.298 39.755 3.543 RESID 13 (L): H 7.719 7.719 7.583 0.136 RESID 14 (D): N 123.659 123.659 126.806 -3.147 RESID 14 (D): CA 53.538 53.538 51.800 1.738 RESID 14 (D): CB 43.171 43.171 41.913 1.258 RESID 14 (D): H 8.289 8.289 8.603 -0.314 RESID 15 (P): HA 4.252 4.252 4.229 0.023 RESID 15 (P): CA 65.531 65.531 65.375 0.156 RESID 15 (P): CB 32.324 32.324 31.932 0.392 RESID 16 (L): N 120.965 120.965 117.821 3.144 RESID 16 (L): HA 4.175 4.175 4.002 0.173 RESID 16 (L): CA 58.452 58.452 58.472 -0.020 RESID 16 (L): CB 41.335 41.335 41.213 0.122 RESID 16 (L): H 8.639 8.639 7.853 0.786 RESID 17 (I): N 118.865 118.865 117.796 1.069 RESID 17 (I): HA 3.706 3.706 3.828 -0.122 RESID 17 (I): CA 64.333 64.333 63.561 0.772 RESID 17 (I): CB 36.708 36.708 37.154 -0.446 RESID 17 (I): H 7.831 7.831 7.807 0.024 RESID 18 (L): N 121.654 121.654 121.764 -0.110 RESID 18 (L): HA 4.003 4.003 3.908 0.095 RESID 18 (L): CA 58.669 58.669 58.840 -0.171 RESID 18 (L): CB 41.728 41.728 41.746 -0.018 RESID 18 (L): H 8.229 8.229 8.277 -0.048 RESID 19 (T): N 115.361 115.361 116.143 -0.782 RESID 19 (T): HA 4.252 4.252 4.006 0.246 RESID 19 (T): CA 68.380 68.380 66.749 1.631 RESID 19 (T): CB 67.094 67.094 68.752 -1.658 RESID 19 (T): H 7.951 7.951 7.721 0.230 RESID 20 (L): N 119.190 119.190 122.013 -2.823 RESID 20 (L): HA 3.962 3.962 4.143 -0.181 RESID 20 (L): CA 58.313 58.313 57.457 0.856 RESID 20 (L): CB 41.808 41.808 41.942 -0.134 RESID 20 (L): H 8.334 8.334 7.552 0.782 RESID 21 (S): N 114.597 114.597 115.460 -0.863 RESID 21 (S): HA 4.027 4.027 4.195 -0.168 RESID 21 (S): CA 63.605 63.605 61.711 1.894 RESID 21 (S): CB 63.022 63.022 63.195 -0.173 RESID 21 (S): H 8.195 8.195 8.397 -0.202 RESID 22 (L): N 120.987 120.987 122.353 -1.366 RESID 22 (L): HA 3.996 3.996 4.026 -0.030 RESID 22 (L): CA 58.134 58.134 58.448 -0.314 RESID 22 (L): CB 41.602 41.602 41.551 0.051 RESID 22 (L): H 7.881 7.881 7.724 0.157 RESID 23 (I): N 118.022 118.022 115.510 2.512 RESID 23 (I): HA 3.480 3.480 3.702 -0.222 RESID 23 (I): CA 65.768 65.768 64.649 1.119 RESID 23 (I): CB 37.263 37.263 37.357 -0.094 RESID 23 (I): H 7.987 7.987 7.445 0.542 RESID 24 (L): N 118.701 118.701 121.883 -3.182 RESID 24 (L): HA 3.925 3.925 4.085 -0.160 RESID 24 (L): CA 58.586 58.586 57.900 0.686 RESID 24 (L): CB 41.621 41.621 40.724 0.897 RESID 24 (L): H 8.174 8.174 7.562 0.612 RESID 25 (V): N 117.708 117.708 119.216 -1.508 RESID 25 (V): HA 4.427 4.427 3.719 0.708 RESID 25 (V): CA 67.708 67.708 66.304 1.404 RESID 25 (V): CB 31.539 31.539 30.992 0.547 RESID 25 (V): H 8.118 8.118 8.484 -0.366 RESID 26 (V): N 118.872 118.872 120.823 -1.951 RESID 26 (V): HA 3.373 3.373 3.697 -0.324 RESID 26 (V): CA 67.852 67.852 66.817 1.035 RESID 26 (V): CB 30.970 30.970 31.432 -0.462 RESID 26 (V): H 8.140 8.140 7.715 0.425 RESID 27 (I): N 118.715 118.715 120.122 -1.407 RESID 27 (I): HA 3.527 3.527 3.779 -0.252 RESID 27 (I): CA 65.922 65.922 64.204 1.718 RESID 27 (I): CB 37.327 37.327 37.481 -0.154 RESID 27 (I): H 8.336 8.336 7.578 0.758 RESID 28 (L): N 119.343 119.343 121.889 -2.546 RESID 28 (L): HA 3.981 3.981 3.999 -0.018 RESID 28 (L): CA 58.626 58.626 58.217 0.409 RESID 28 (L): CB 41.415 41.415 41.368 0.047 RESID 28 (L): H 8.494 8.494 7.572 0.922 RESID 29 (V): N 121.451 121.451 118.376 3.075 RESID 29 (V): HA 3.464 3.464 3.627 -0.163 RESID 29 (V): CA 67.682 67.682 66.924 0.758 RESID 29 (V): CB 31.172 31.172 31.243 -0.071 RESID 29 (V): H 8.696 8.696 7.596 1.100 RESID 30 (L): N 119.811 119.811 120.350 -0.539 RESID 30 (L): HA 3.901 3.901 3.952 -0.051 RESID 30 (L): CA 58.783 58.783 57.808 0.975 RESID 30 (L): CB 41.515 41.515 41.649 -0.134 RESID 30 (L): H 8.534 8.534 7.756 0.778 RESID 31 (L): N 117.365 117.365 119.034 -1.669 RESID 31 (L): HA 3.946 3.946 3.945 0.001 RESID 31 (L): CA 58.443 58.443 58.342 0.101 RESID 31 (L): CB 41.802 41.802 41.581 0.221 RESID 31 (L): H 8.770 8.770 8.150 0.620 RESID 32 (T): N 116.494 116.494 114.269 2.225 RESID 32 (T): HA 4.311 4.311 3.977 0.334 RESID 32 (T): CA 68.534 68.534 65.899 2.635 RESID 32 (T): CB 67.727 67.727 68.064 -0.337 RESID 32 (T): H 8.016 8.016 7.801 0.215 RESID 33 (V): N 120.644 120.644 122.509 -1.865 RESID 33 (V): HA 3.499 3.499 3.605 -0.106 RESID 33 (V): CA 67.605 67.605 66.769 0.836 RESID 33 (V): CB 31.468 31.468 31.591 -0.123 RESID 33 (V): H 8.430 8.430 7.854 0.576 RESID 34 (L): N 118.815 118.815 119.892 -1.077 RESID 34 (L): HA 3.994 3.994 3.841 0.153 RESID 34 (L): CA 58.433 58.433 58.132 0.301 RESID 34 (L): CB 41.543 41.543 41.513 0.030 RESID 34 (L): H 8.424 8.424 7.553 0.871 RESID 35 (A): N 122.308 122.308 122.268 0.040 RESID 35 (A): HA 3.993 3.993 3.670 0.323 RESID 35 (A): CA 55.704 55.704 55.103 0.601 RESID 35 (A): CB 18.446 18.446 17.879 0.567 RESID 35 (A): H 8.646 8.646 8.122 0.524 RESID 36 (L): N 118.240 118.240 119.849 -1.609 RESID 36 (L): HA 4.058 4.058 3.980 0.078 RESID 36 (L): CA 58.078 58.078 57.909 0.169 RESID 36 (L): CB 42.030 42.030 42.069 -0.039 RESID 36 (L): H 8.442 8.442 8.029 0.413 RESID 37 (L): N 117.383 117.383 119.312 -1.929 RESID 37 (L): HA 4.088 4.088 3.870 0.218 RESID 37 (L): CA 57.666 57.666 58.353 -0.687 RESID 37 (L): CB 42.103 42.103 41.603 0.500 RESID 37 (L): H 8.499 8.499 7.951 0.548 RESID 38 (S): N 113.837 113.837 115.481 -1.644 RESID 38 (S): HA 4.235 4.235 4.019 0.216 RESID 38 (S): CA 61.318 61.318 62.023 -0.705 RESID 38 (S): CB 63.438 63.438 62.898 0.540 RESID 38 (S): H 8.155 8.155 8.602 -0.447 RESID 39 (H): N 119.819 119.819 120.614 -0.795 RESID 39 (H): HA 4.777 4.777 4.400 0.377 RESID 39 (H): CA 57.311 57.311 58.466 -1.155 RESID 39 (H): CB 30.793 30.793 29.480 1.312 RESID 39 (H): H 8.017 8.017 8.218 -0.201 RESID 40 (R): N 119.165 119.165 119.985 -0.820 RESID 40 (R): CA 58.769 58.769 59.299 -0.530 RESID 40 (R): H 7.785 7.785 8.476 -0.691 RESID 41 (R): N 119.761 119.761 119.813 -0.052 RESID 41 (R): HA 4.116 4.116 4.096 0.020 RESID 41 (R): CA 58.911 58.911 59.108 -0.197 RESID 41 (R): CB 29.575 29.575 29.877 -0.302 RESID 41 (R): H 8.358 8.358 8.070 0.288 RESID 42 (A): N 121.554 121.554 121.787 -0.233 RESID 42 (A): HA 4.204 4.204 4.036 0.168 RESID 42 (A): CA 54.191 54.191 55.175 -0.984 RESID 42 (A): CB 18.529 18.529 18.474 0.055 RESID 42 (A): H 8.098 8.098 7.945 0.153 RESID 43 (L): N 117.383 117.383 118.788 -1.405 RESID 43 (L): HA 4.061 4.061 3.952 0.109 RESID 43 (L): CA 57.311 57.311 57.728 -0.417 RESID 43 (L): CB 42.485 42.485 41.863 0.622 RESID 43 (L): H 7.986 7.986 8.003 -0.017 RESID 44 (K): N 118.908 118.908 118.927 -0.019 RESID 44 (K): HA 4.043 4.043 3.958 0.085 RESID 44 (K): CA 59.902 59.902 59.605 0.297 RESID 44 (K): CB 32.630 32.630 32.308 0.322 RESID 44 (K): H 8.258 8.258 7.943 0.315 RESID 45 (Q): N 115.858 115.858 118.963 -3.105 RESID 45 (Q): HA 4.122 4.122 4.253 -0.131 RESID 45 (Q): CA 57.393 57.393 58.428 -1.035 RESID 45 (Q): CB 28.647 28.647 28.922 -0.275 RESID 45 (Q): H 7.764 7.764 7.766 -0.002 RESID 46 (K): N 117.155 117.155 117.766 -0.611 RESID 46 (K): HA 4.177 4.177 4.155 0.022 RESID 46 (K): CA 57.133 57.133 58.692 -1.559 RESID 46 (K): CB 33.007 33.007 32.962 0.044 RESID 46 (K): H 7.620 7.620 7.705 -0.085 RESID 47 (I): N 116.662 116.662 116.366 0.296 RESID 47 (I): HA 3.747 3.747 4.276 -0.529 RESID 47 (I): CA 62.689 62.689 62.199 0.490 RESID 47 (I): CB 38.674 38.674 41.649 -2.975 RESID 47 (I): H 7.570 7.570 7.714 -0.144 RESID 48 (W): N 118.880 118.880 121.816 -2.936 RESID 48 (W): HA 4.996 4.996 5.011 -0.015 RESID 48 (W): CA 55.593 55.593 54.387 1.206 RESID 48 (W): CB 28.793 28.793 31.317 -2.525 RESID 48 (W): H 8.001 8.001 8.095 -0.094 N HA C CA CB H RESID 4 (P): ----- -0.216 ----- 1.121 -1.180 ----- RESID 5 (V): 0.371 -0.190 ----- 0.906 1.174 0.108 RESID 6 (S): 6.135 0.308 ----- -0.670 1.422 0.361 RESID 7 (L): 3.558 -0.017 ----- -0.038 0.316 0.816 RESID 8 (L): -3.231 -0.466 ----- 0.789 0.142 -0.092 RESID 9 (T): 2.636 ----- ----- 1.079 -0.877 0.022 RESID 10 (P): ----- 0.009 ----- -0.586 0.060 ----- RESID 11 (S): -0.372 -0.006 ----- -0.466 1.064 0.323 RESID 12 (D): -0.280 -0.194 ----- 1.339 -1.105 0.516 RESID 13 (L): -2.972 0.158 ----- -1.021 3.543 0.136 RESID 14 (D): -3.147 ----- ----- 1.738 1.258 -0.314 RESID 15 (P): ----- 0.023 ----- 0.156 0.392 ----- RESID 16 (L): 3.144 0.173 ----- -0.020 0.122 0.786 RESID 17 (I): 1.069 -0.122 ----- 0.772 -0.446 0.024 RESID 18 (L): -0.110 0.095 ----- -0.171 -0.018 -0.048 RESID 19 (T): -0.782 0.246 ----- 1.631 -1.658 0.230 RESID 20 (L): -2.823 -0.181 ----- 0.856 -0.134 0.782 RESID 21 (S): -0.863 -0.168 ----- 1.894 -0.173 -0.202 RESID 22 (L): -1.366 -0.030 ----- -0.314 0.051 0.157 RESID 23 (I): 2.512 -0.222 ----- 1.119 -0.094 0.542 RESID 24 (L): -3.182 -0.160 ----- 0.686 0.897 0.612 RESID 25 (V): -1.508 0.708 ----- 1.404 0.547 -0.366 RESID 26 (V): -1.951 -0.324 ----- 1.035 -0.462 0.425 RESID 27 (I): -1.407 -0.252 ----- 1.718 -0.154 0.758 RESID 28 (L): -2.546 -0.018 ----- 0.409 0.047 0.922 RESID 29 (V): 3.075 -0.163 ----- 0.758 -0.071 1.100 RESID 30 (L): -0.539 -0.051 ----- 0.975 -0.134 0.778 RESID 31 (L): -1.669 0.001 ----- 0.101 0.221 0.620 RESID 32 (T): 2.225 0.334 ----- 2.635 -0.337 0.215 RESID 33 (V): -1.865 -0.106 ----- 0.836 -0.123 0.576 RESID 34 (L): -1.077 0.153 ----- 0.301 0.030 0.871 RESID 35 (A): 0.040 0.323 ----- 0.601 0.567 0.524 RESID 36 (L): -1.609 0.078 ----- 0.169 -0.039 0.413 RESID 37 (L): -1.929 0.218 ----- -0.687 0.500 0.548 RESID 38 (S): -1.644 0.216 ----- -0.705 0.540 -0.447 RESID 39 (H): -0.795 0.377 ----- -1.155 1.312 -0.201 RESID 40 (R): -0.820 ----- ----- -0.530 ----- -0.691 RESID 41 (R): -0.052 0.020 ----- -0.197 -0.302 0.288 RESID 42 (A): -0.233 0.168 ----- -0.984 0.055 0.153 RESID 43 (L): -1.405 0.109 ----- -0.417 0.622 -0.017 RESID 44 (K): -0.019 0.085 ----- 0.297 0.322 0.315 RESID 45 (Q): -3.105 -0.131 ----- -1.035 -0.275 -0.002 RESID 46 (K): -0.611 0.022 ----- -1.559 0.044 -0.085 RESID 47 (I): 0.296 -0.529 ----- 0.490 -2.975 -0.144 RESID 48 (W): -2.936 -0.015 ----- 1.206 -2.525 -0.094 DATA CS_STAT_INFO N RMS: 2.145 ppm Count: 42 Average Difference: 0.519 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 42 Average Difference: -0.006 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 45 Average Difference: -0.366 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 45 Average Difference: -0.038 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 42 Average Difference: -0.267 +/- 0.416 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): CB 63.463 63.463 63.180 0.283 RESID 4 (P): HA 4.442 4.442 4.430 0.012 RESID 4 (P): CA 63.352 63.352 62.296 1.056 RESID 4 (P): CB 31.915 31.915 30.864 1.050 RESID 5 (V): N 119.530 119.530 124.777 -5.247 RESID 5 (V): HA 4.065 4.065 3.738 0.327 RESID 5 (V): CA 62.546 62.546 63.504 -0.958 RESID 5 (V): CB 32.452 32.452 30.265 2.187 RESID 5 (V): H 8.193 8.193 8.112 0.081 RESID 6 (S): N 118.536 118.536 118.583 -0.047 RESID 6 (S): HA 4.474 4.474 4.198 0.276 RESID 6 (S): CA 58.259 58.259 59.822 -1.563 RESID 6 (S): CB 64.180 64.180 62.918 1.262 RESID 6 (S): H 8.246 8.246 8.500 -0.254 RESID 7 (L): N 124.072 124.072 120.199 3.873 RESID 7 (L): HA 4.268 4.268 4.373 -0.105 RESID 7 (L): CA 55.879 55.879 55.275 0.604 RESID 7 (L): CB 42.888 42.888 43.055 -0.167 RESID 7 (L): H 8.428 8.428 7.262 1.166 RESID 8 (L): N 118.780 118.780 116.593 2.187 RESID 8 (L): HA 4.384 4.384 4.097 0.287 RESID 8 (L): CA 54.808 54.808 56.288 -1.480 RESID 8 (L): CB 42.968 42.968 42.281 0.687 RESID 8 (L): H 7.911 7.911 7.572 0.339 RESID 9 (T): N 114.528 114.528 108.352 6.176 RESID 9 (T): CA 59.552 59.552 59.991 -0.439 RESID 9 (T): CB 69.588 69.588 68.601 0.987 RESID 9 (T): H 8.030 8.030 8.123 -0.093 RESID 10 (P): HA 4.369 4.369 4.384 -0.015 RESID 10 (P): CA 64.206 64.206 65.160 -0.954 RESID 10 (P): CB 31.927 31.927 31.728 0.199 RESID 11 (S): N 113.430 113.430 111.540 1.890 RESID 11 (S): HA 4.293 4.293 4.293 0.000 RESID 11 (S): CA 59.677 59.677 60.188 -0.511 RESID 11 (S): CB 63.851 63.851 62.818 1.033 RESID 11 (S): H 8.217 8.217 8.389 -0.172 RESID 12 (D): N 120.212 120.212 119.381 0.831 RESID 12 (D): HA 4.626 4.626 4.790 -0.164 RESID 12 (D): CA 54.709 54.709 53.644 1.065 RESID 12 (D): CB 41.453 41.453 41.516 -0.063 RESID 12 (D): H 8.122 8.122 7.590 0.532 RESID 13 (L): N 120.144 120.144 123.552 -3.408 RESID 13 (L): HA 4.336 4.336 4.184 0.152 RESID 13 (L): CA 54.588 54.588 55.989 -1.401 RESID 13 (L): CB 43.298 43.298 41.374 1.924 RESID 13 (L): H 7.719 7.719 7.521 0.198 RESID 14 (D): N 123.659 123.659 126.381 -2.722 RESID 14 (D): CA 53.538 53.538 51.546 1.992 RESID 14 (D): CB 43.171 43.171 41.913 1.258 RESID 14 (D): H 8.289 8.289 8.619 -0.330 RESID 15 (P): HA 4.252 4.252 4.339 -0.087 RESID 15 (P): CA 65.531 65.531 64.696 0.835 RESID 15 (P): CB 32.324 32.324 31.837 0.487 RESID 16 (L): N 120.965 120.965 117.021 3.944 RESID 16 (L): HA 4.175 4.175 4.026 0.149 RESID 16 (L): CA 58.452 58.452 57.565 0.887 RESID 16 (L): CB 41.335 41.335 41.504 -0.169 RESID 16 (L): H 8.639 8.639 7.857 0.782 RESID 17 (I): N 118.865 118.865 117.961 0.904 RESID 17 (I): HA 3.706 3.706 3.708 -0.002 RESID 17 (I): CA 64.333 64.333 64.352 -0.019 RESID 17 (I): CB 36.708 36.708 37.148 -0.440 RESID 17 (I): H 7.831 7.831 8.105 -0.274 RESID 18 (L): N 121.654 121.654 120.975 0.679 RESID 18 (L): HA 4.003 4.003 3.926 0.077 RESID 18 (L): CA 58.669 58.669 58.588 0.081 RESID 18 (L): CB 41.728 41.728 41.621 0.107 RESID 18 (L): H 8.229 8.229 8.406 -0.177 RESID 19 (T): N 115.361 115.361 113.157 2.204 RESID 19 (T): HA 4.252 4.252 3.975 0.277 RESID 19 (T): CA 68.380 68.380 66.093 2.287 RESID 19 (T): CB 67.094 67.094 68.705 -1.611 RESID 19 (T): H 7.951 7.951 8.109 -0.158 RESID 20 (L): N 119.190 119.190 121.697 -2.507 RESID 20 (L): HA 3.962 3.962 4.244 -0.282 RESID 20 (L): CA 58.313 58.313 57.109 1.204 RESID 20 (L): CB 41.808 41.808 41.755 0.052 RESID 20 (L): H 8.334 8.334 7.451 0.883 RESID 21 (S): N 114.597 114.597 115.848 -1.251 RESID 21 (S): HA 4.027 4.027 4.239 -0.212 RESID 21 (S): CA 63.605 63.605 61.553 2.051 RESID 21 (S): CB 63.022 63.022 62.998 0.024 RESID 21 (S): H 8.195 8.195 8.562 -0.367 RESID 22 (L): N 120.987 120.987 122.197 -1.210 RESID 22 (L): HA 3.996 3.996 3.889 0.107 RESID 22 (L): CA 58.134 58.134 58.247 -0.113 RESID 22 (L): CB 41.602 41.602 41.899 -0.297 RESID 22 (L): H 7.881 7.881 8.042 -0.161 RESID 23 (I): N 118.022 118.022 116.603 1.419 RESID 23 (I): HA 3.480 3.480 3.655 -0.175 RESID 23 (I): CA 65.768 65.768 64.539 1.229 RESID 23 (I): CB 37.263 37.263 37.299 -0.036 RESID 23 (I): H 7.987 7.987 7.222 0.765 RESID 24 (L): N 118.701 118.701 121.270 -2.569 RESID 24 (L): HA 3.925 3.925 3.948 -0.023 RESID 24 (L): CA 58.586 58.586 57.931 0.655 RESID 24 (L): CB 41.621 41.621 40.688 0.933 RESID 24 (L): H 8.174 8.174 7.607 0.567 RESID 25 (V): N 117.708 117.708 118.226 -0.518 RESID 25 (V): HA 4.427 4.427 3.575 0.852 RESID 25 (V): CA 67.708 67.708 67.179 0.529 RESID 25 (V): CB 31.539 31.539 31.664 -0.125 RESID 25 (V): H 8.118 8.118 8.647 -0.529 RESID 26 (V): N 118.872 118.872 120.049 -1.177 RESID 26 (V): HA 3.373 3.373 3.557 -0.184 RESID 26 (V): CA 67.852 67.852 66.574 1.278 RESID 26 (V): CB 30.970 30.970 31.669 -0.699 RESID 26 (V): H 8.140 8.140 7.231 0.909 RESID 27 (I): N 118.715 118.715 119.161 -0.446 RESID 27 (I): HA 3.527 3.527 3.669 -0.142 RESID 27 (I): CA 65.922 65.922 65.309 0.613 RESID 27 (I): CB 37.327 37.327 37.724 -0.397 RESID 27 (I): H 8.336 8.336 7.626 0.710 RESID 28 (L): N 119.343 119.343 121.101 -1.758 RESID 28 (L): HA 3.981 3.981 3.942 0.039 RESID 28 (L): CA 58.626 58.626 58.444 0.182 RESID 28 (L): CB 41.415 41.415 41.254 0.161 RESID 28 (L): H 8.494 8.494 8.266 0.228 RESID 29 (V): N 121.451 121.451 118.227 3.224 RESID 29 (V): HA 3.464 3.464 3.684 -0.220 RESID 29 (V): CA 67.682 67.682 66.029 1.653 RESID 29 (V): CB 31.172 31.172 30.941 0.231 RESID 29 (V): H 8.696 8.696 8.040 0.656 RESID 30 (L): N 119.811 119.811 119.735 0.076 RESID 30 (L): HA 3.901 3.901 3.900 0.001 RESID 30 (L): CA 58.783 58.783 57.751 1.032 RESID 30 (L): CB 41.515 41.515 41.630 -0.115 RESID 30 (L): H 8.534 8.534 7.612 0.922 RESID 31 (L): N 117.365 117.365 119.446 -2.081 RESID 31 (L): HA 3.946 3.946 4.052 -0.106 RESID 31 (L): CA 58.443 58.443 58.089 0.354 RESID 31 (L): CB 41.802 41.802 41.463 0.339 RESID 31 (L): H 8.770 8.770 8.106 0.664 RESID 32 (T): N 116.494 116.494 113.705 2.789 RESID 32 (T): HA 4.311 4.311 3.869 0.442 RESID 32 (T): CA 68.534 68.534 66.492 2.042 RESID 32 (T): CB 67.727 67.727 68.703 -0.976 RESID 32 (T): H 8.016 8.016 7.781 0.235 RESID 33 (V): N 120.644 120.644 122.917 -2.273 RESID 33 (V): HA 3.499 3.499 3.705 -0.206 RESID 33 (V): CA 67.605 67.605 66.544 1.060 RESID 33 (V): CB 31.468 31.468 31.157 0.311 RESID 33 (V): H 8.430 8.430 8.163 0.267 RESID 34 (L): N 118.815 118.815 120.487 -1.672 RESID 34 (L): HA 3.994 3.994 3.909 0.085 RESID 34 (L): CA 58.433 58.433 58.327 0.106 RESID 34 (L): CB 41.543 41.543 41.040 0.503 RESID 34 (L): H 8.424 8.424 7.657 0.767 RESID 35 (A): N 122.308 122.308 122.575 -0.267 RESID 35 (A): HA 3.993 3.993 4.008 -0.015 RESID 35 (A): CA 55.704 55.704 55.389 0.315 RESID 35 (A): CB 18.446 18.446 18.178 0.268 RESID 35 (A): H 8.646 8.646 8.258 0.388 RESID 36 (L): N 118.240 118.240 119.356 -1.116 RESID 36 (L): HA 4.058 4.058 4.084 -0.026 RESID 36 (L): CA 58.078 58.078 57.721 0.357 RESID 36 (L): CB 42.030 42.030 41.051 0.979 RESID 36 (L): H 8.442 8.442 8.096 0.346 RESID 37 (L): N 117.383 117.383 119.736 -2.353 RESID 37 (L): HA 4.088 4.088 3.878 0.210 RESID 37 (L): CA 57.666 57.666 58.467 -0.800 RESID 37 (L): CB 42.103 42.103 41.590 0.513 RESID 37 (L): H 8.499 8.499 8.244 0.255 RESID 38 (S): N 113.837 113.837 114.800 -0.963 RESID 38 (S): HA 4.235 4.235 4.110 0.125 RESID 38 (S): CA 61.318 61.318 61.773 -0.455 RESID 38 (S): CB 63.438 63.438 62.849 0.589 RESID 38 (S): H 8.155 8.155 8.575 -0.420 RESID 39 (H): N 119.819 119.819 120.764 -0.945 RESID 39 (H): HA 4.777 4.777 4.238 0.539 RESID 39 (H): CA 57.311 57.311 60.497 -3.186 RESID 39 (H): CB 30.793 30.793 30.047 0.746 RESID 39 (H): H 8.017 8.017 8.231 -0.214 RESID 40 (R): N 119.165 119.165 118.687 0.478 RESID 40 (R): CA 58.769 58.769 60.018 -1.249 RESID 40 (R): H 7.785 7.785 8.040 -0.255 RESID 41 (R): N 119.761 119.761 119.411 0.350 RESID 41 (R): HA 4.116 4.116 4.086 0.030 RESID 41 (R): CA 58.911 58.911 59.064 -0.153 RESID 41 (R): CB 29.575 29.575 29.961 -0.386 RESID 41 (R): H 8.358 8.358 8.160 0.198 RESID 42 (A): N 121.554 121.554 122.723 -1.169 RESID 42 (A): HA 4.204 4.204 4.002 0.202 RESID 42 (A): CA 54.191 54.191 55.169 -0.978 RESID 42 (A): CB 18.529 18.529 18.373 0.156 RESID 42 (A): H 8.098 8.098 8.515 -0.417 RESID 43 (L): N 117.383 117.383 119.506 -2.123 RESID 43 (L): HA 4.061 4.061 4.036 0.025 RESID 43 (L): CA 57.311 57.311 58.258 -0.947 RESID 43 (L): CB 42.485 42.485 41.746 0.739 RESID 43 (L): H 7.986 7.986 8.016 -0.030 RESID 44 (K): N 118.908 118.908 117.596 1.312 RESID 44 (K): HA 4.043 4.043 4.001 0.042 RESID 44 (K): CA 59.902 59.902 59.340 0.562 RESID 44 (K): CB 32.630 32.630 31.901 0.729 RESID 44 (K): H 8.258 8.258 8.219 0.039 RESID 45 (Q): N 115.858 115.858 120.366 -4.508 RESID 45 (Q): HA 4.122 4.122 4.375 -0.253 RESID 45 (Q): CA 57.393 57.393 58.258 -0.865 RESID 45 (Q): CB 28.647 28.647 28.842 -0.195 RESID 45 (Q): H 7.764 7.764 8.063 -0.299 RESID 46 (K): N 117.155 117.155 117.689 -0.534 RESID 46 (K): HA 4.177 4.177 4.151 0.026 RESID 46 (K): CA 57.133 57.133 58.792 -1.659 RESID 46 (K): CB 33.007 33.007 33.008 -0.001 RESID 46 (K): H 7.620 7.620 7.954 -0.334 RESID 47 (I): N 116.662 116.662 116.737 -0.075 RESID 47 (I): HA 3.747 3.747 4.249 -0.502 RESID 47 (I): CA 62.689 62.689 62.218 0.471 RESID 47 (I): CB 38.674 38.674 41.910 -3.236 RESID 47 (I): H 7.570 7.570 7.741 -0.171 RESID 48 (W): N 118.880 118.880 122.231 -3.351 RESID 48 (W): HA 4.996 4.996 5.054 -0.058 RESID 48 (W): CA 55.593 55.593 54.513 1.080 RESID 48 (W): CB 28.793 28.793 31.282 -2.489 RESID 48 (W): H 8.001 8.001 8.295 -0.294 N HA C CA CB H RESID 4 (P): ----- 0.012 ----- 1.056 1.050 ----- RESID 5 (V): -5.247 0.327 ----- -0.958 2.187 0.081 RESID 6 (S): -0.047 0.276 ----- -1.563 1.262 -0.254 RESID 7 (L): 3.873 -0.105 ----- 0.604 -0.167 1.166 RESID 8 (L): 2.187 0.287 ----- -1.480 0.687 0.339 RESID 9 (T): 6.176 ----- ----- -0.439 0.987 -0.093 RESID 10 (P): ----- -0.015 ----- -0.954 0.199 ----- RESID 11 (S): 1.890 0.000 ----- -0.511 1.033 -0.172 RESID 12 (D): 0.831 -0.164 ----- 1.065 -0.063 0.532 RESID 13 (L): -3.408 0.152 ----- -1.401 1.924 0.198 RESID 14 (D): -2.722 ----- ----- 1.992 1.258 -0.330 RESID 15 (P): ----- -0.087 ----- 0.835 0.487 ----- RESID 16 (L): 3.944 0.149 ----- 0.887 -0.169 0.782 RESID 17 (I): 0.904 -0.002 ----- -0.019 -0.440 -0.274 RESID 18 (L): 0.679 0.077 ----- 0.081 0.107 -0.177 RESID 19 (T): 2.204 0.277 ----- 2.287 -1.611 -0.158 RESID 20 (L): -2.507 -0.282 ----- 1.204 0.052 0.883 RESID 21 (S): -1.251 -0.212 ----- 2.051 0.024 -0.367 RESID 22 (L): -1.210 0.107 ----- -0.113 -0.297 -0.161 RESID 23 (I): 1.419 -0.175 ----- 1.229 -0.036 0.765 RESID 24 (L): -2.569 -0.023 ----- 0.655 0.933 0.567 RESID 25 (V): -0.518 0.852 ----- 0.529 -0.125 -0.529 RESID 26 (V): -1.177 -0.184 ----- 1.278 -0.699 0.909 RESID 27 (I): -0.446 -0.142 ----- 0.613 -0.397 0.710 RESID 28 (L): -1.758 0.039 ----- 0.182 0.161 0.228 RESID 29 (V): 3.224 -0.220 ----- 1.653 0.231 0.656 RESID 30 (L): 0.076 0.001 ----- 1.032 -0.115 0.922 RESID 31 (L): -2.081 -0.106 ----- 0.354 0.339 0.664 RESID 32 (T): 2.789 0.442 ----- 2.042 -0.976 0.235 RESID 33 (V): -2.273 -0.206 ----- 1.060 0.311 0.267 RESID 34 (L): -1.672 0.085 ----- 0.106 0.503 0.767 RESID 35 (A): -0.267 -0.015 ----- 0.315 0.268 0.388 RESID 36 (L): -1.116 -0.026 ----- 0.357 0.979 0.346 RESID 37 (L): -2.353 0.210 ----- -0.800 0.513 0.255 RESID 38 (S): -0.963 0.125 ----- -0.455 0.589 -0.420 RESID 39 (H): -0.945 0.539 ----- -3.186 0.746 -0.214 RESID 40 (R): 0.478 ----- ----- -1.249 ----- -0.255 RESID 41 (R): 0.350 0.030 ----- -0.153 -0.386 0.198 RESID 42 (A): -1.169 0.202 ----- -0.978 0.156 -0.417 RESID 43 (L): -2.123 0.025 ----- -0.947 0.739 -0.030 RESID 44 (K): 1.312 0.042 ----- 0.562 0.729 0.039 RESID 45 (Q): -4.508 -0.253 ----- -0.865 -0.195 -0.299 RESID 46 (K): -0.534 0.026 ----- -1.659 -0.001 -0.334 RESID 47 (I): -0.075 -0.502 ----- 0.471 -3.236 -0.171 RESID 48 (W): -3.351 -0.058 ----- 1.080 -2.489 -0.294 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 42 Average Difference: 0.332 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 42 Average Difference: -0.036 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 45 Average Difference: -0.174 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 45 Average Difference: -0.163 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 42 Average Difference: -0.165 +/- 0.461 ppm